iterations/neb2_max1_image04_iter4_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 23:28:09
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.666 0.667 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.79
19 2.79
2 0.417 0.917 1.000- 3 2.77 1 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.79 21 2.79
19 2.80
3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 25 2.79 26 2.79
19 2.79
4 0.166 0.917 0.999- 12 2.77 8 2.77 6 2.77 9 2.77 2 2.77 3 2.77 32 2.79 26 2.79
23 2.79
5 0.916 0.417 1.000- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.79 24 2.79
20 2.80
6 0.916 0.167 0.999- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.79 32 2.79
24 2.80
7 0.667 0.417 0.999- 6 2.77 14 2.77 13 2.77 5 2.77 1 2.77 3 2.77 25 2.79 29 2.79
18 2.79
8 0.166 0.167 1.000- 4 2.77 5 2.77 16 2.77 6 2.77 2 2.77 15 2.77 23 2.79 24 2.79
22 2.80
9 0.916 0.917 0.999- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.79 32 2.79
28 2.80
10 0.916 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.79 28 2.79
20 2.80
11 0.667 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.79 21 2.79
17 2.80
12 0.166 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 28 2.79 26 2.79
27 2.80
13 0.667 0.167 0.999- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.79 29 2.79
31 2.80
14 0.417 0.417 1.000- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.79 31 2.79
27 2.80
15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.79 21 2.79
22 2.80
16 0.166 0.417 1.000- 8 2.77 5 2.77 10 2.77 15 2.77 12 2.77 14 2.77 27 2.79 20 2.80
22 2.80
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 10 2.79 1 2.79 11 2.80
18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77
20 2.77 5 2.79 1 2.79 7 2.79
19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 21 2.77 17 2.77 18 2.77
23 2.77 1 2.79 3 2.79 2 2.80
20 0.000 0.500 0.079- 36 2.76 22 2.76 24 2.76 27 2.76 34 2.77 28 2.77 18 2.77 17 2.77
35 2.78 16 2.80 5 2.80 10 2.80
21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 15 2.79 2 2.79 11 2.79
22 0.250 0.250 0.079- 33 2.76 39 2.76 24 2.76 20 2.76 27 2.77 31 2.77 23 2.77 35 2.77
21 2.77 16 2.80 8 2.80 15 2.80
23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 24 2.77 19 2.77 26 2.77 22 2.77
32 2.77 8 2.79 2 2.79 4 2.79
24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.76 20 2.76 23 2.77 18 2.77 32 2.78 29 2.78
35 2.79 8 2.79 5 2.79 6 2.80
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77
27 2.78 14 2.79 3 2.79 7 2.79
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.78 3 2.79 12 2.79 4 2.79
27 0.250 0.500 0.078- 43 2.76 20 2.76 22 2.77 28 2.77 31 2.77 34 2.77 33 2.77 25 2.78
26 2.78 16 2.79 14 2.80 12 2.80
28 0.000 0.749 0.078- 40 2.75 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.78 32 2.78
34 2.78 10 2.79 12 2.79 9 2.80
29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 48 2.77 30 2.77 18 2.77 25 2.77 24 2.78
31 2.78 6 2.79 13 2.79 7 2.79
30 0.750 1.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.78
28 2.78 9 2.79 13 2.79 11 2.79
31 0.499 0.250 0.078- 42 2.75 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 33 2.77 30 2.78
29 2.78 15 2.79 14 2.79 13 2.80
32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78
28 2.78 6 2.79 9 2.79 4 2.79
33 0.332 0.333 0.156- 35 2.75 34 2.76 22 2.76 49 2.77 27 2.77 39 2.77 31 2.77 37 2.78
43 2.78 42 2.79 50 2.80 51 2.83
34 0.084 0.582 0.156- 35 2.75 33 2.76 20 2.77 27 2.77 36 2.77 43 2.77 40 2.78 47 2.78
28 2.78 53 2.79 55 2.79 51 2.83
35 0.084 0.333 0.157- 33 2.75 34 2.75 22 2.77 36 2.77 39 2.77 20 2.78 44 2.78 46 2.78
58 2.79 24 2.79 57 2.79 51 2.81
36 0.833 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77
40 2.77 55 2.79 58 2.80 64 2.80
37 0.584 0.083 0.156- 30 2.76 31 2.76 21 2.76 42 2.76 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 56 2.81 52 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77
37 2.78 50 2.79 57 2.79 61 2.81
40 0.834 0.833 0.156- 28 2.75 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.80 54 2.80
41 0.584 0.582 0.156- 18 2.76 25 2.76 19 2.77 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78
38 2.78 64 2.80 60 2.80 62 2.81
42 0.584 0.332 0.155- 29 2.75 31 2.75 49 2.76 25 2.76 48 2.76 37 2.76 44 2.77 41 2.77
43 2.78 33 2.79 60 2.81 52 2.82
43 0.334 0.583 0.156- 25 2.76 27 2.76 26 2.76 45 2.77 41 2.77 34 2.77 47 2.77 49 2.77
33 2.78 42 2.78 53 2.79 62 2.82
44 0.834 0.332 0.156- 24 2.75 29 2.76 18 2.76 46 2.76 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.333 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 41 2.78
38 2.78 63 2.80 61 2.80 62 2.82
46 0.083 0.083 0.156- 24 2.76 32 2.76 23 2.76 44 2.76 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.80 63 2.81
47 0.083 0.833 0.156- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.79 54 2.80 63 2.81
48 0.834 0.083 0.156- 42 2.76 32 2.77 47 2.77 30 2.77 37 2.77 46 2.77 29 2.77 40 2.77
44 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.63 60 2.75 42 2.76 52 2.76 62 2.77 33 2.77 43 2.77 50 2.80
53 2.80 51 2.80
50 0.419 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.64 67 2.70 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.81 33 2.83 34 2.83
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.167 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 47 2.79 55 2.79 49 2.80
51 2.80
54 0.917 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.80
40 2.80
55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 36 2.79 53 2.79 51 2.80
40 2.80
56 0.668 0.915 0.235- 55 2.75 50 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.80
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.77 51 2.79 50 2.79 46 2.79 35 2.79 39 2.79
58 2.80
58 0.915 0.416 0.235- 60 2.75 64 2.76 59 2.76 35 2.79 55 2.79 44 2.79 51 2.79 57 2.80
36 2.80
59 0.917 0.165 0.235- 58 2.76 57 2.77 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.80 44 2.81
42 2.81
61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.665 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 43 2.82
45 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 54 2.77 62 2.77 61 2.77 59 2.77 45 2.80 47 2.81
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 36 2.80 41 2.80
38 2.81
65 0.478 0.353 0.330- 69 0.98 66 1.57 67 2.22
66 0.398 0.512 0.317- 69 0.99 65 1.57 67 2.21 49 2.63
67 0.251 0.432 0.323- 70 1.01 68 1.59 66 2.21 65 2.22 51 2.70
68 0.086 0.514 0.321- 70 0.98 67 1.59 51 2.64
69 0.390 0.440 0.335- 65 0.98 66 0.99
70 0.168 0.424 0.314- 68 0.98 67 1.01
71 0.533 0.467 0.405-
72 0.285 0.596 0.429-
73 0.405 0.467 0.415-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086899960 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449970 9.601537020 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410080 0.000000000 0.000000000 0.034420552
length of vectors
11.086899960 11.086899960 29.052410080 0.104149992 0.104149992 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666434890 0.666635620 0.999526630
0.416538250 0.916530180 0.999518500
0.416531840 0.666640400 0.999522130
0.166481900 0.916619250 0.999424430
0.916483070 0.416548670 0.999580690
0.916406120 0.166553620 0.999444100
0.666530820 0.416541590 0.999438470
0.166457790 0.166594620 0.999571790
0.916408650 0.916745090 0.999450340
0.916427650 0.666675200 0.999560120
0.666505520 0.916610710 0.999450030
0.166476880 0.666670430 0.999544900
0.666656730 0.166524330 0.999441870
0.416582250 0.416564230 0.999547130
0.416582890 0.166526960 0.999566710
0.166483980 0.416582140 0.999521530
0.749936850 0.749697030 0.078293980
0.749957520 0.499936080 0.078274080
0.499923460 0.749827430 0.078411320
0.000321510 0.499580610 0.078617480
0.499772900 0.999839980 0.078285040
0.249571460 0.250223860 0.078575400
0.249995070 0.999916250 0.078247560
0.000301060 0.250227820 0.078465340
0.499877360 0.499978140 0.078228360
0.249954880 0.749894570 0.078248470
0.249661350 0.499665440 0.078472860
0.000128670 0.749341730 0.078329470
0.750119690 0.249718710 0.078267170
0.749911230 0.999981420 0.078260530
0.499362240 0.250059930 0.078325050
0.999833610 0.000032470 0.078216730
0.332416050 0.333001940 0.156266000
0.083996860 0.582055440 0.156469950
0.084303900 0.333423570 0.156847850
0.833447720 0.582799860 0.155896940
0.583890690 0.082911030 0.155647490
0.583864540 0.832760050 0.155773870
0.333753660 0.082334970 0.155821730
0.833856670 0.832862920 0.155597760
0.583774460 0.582373810 0.155877190
0.584348940 0.332064830 0.155407240
0.333635690 0.583178230 0.155627720
0.834023420 0.332467620 0.155656440
0.333437280 0.832751300 0.155810280
0.083313060 0.083001210 0.155623460
0.083073100 0.833170820 0.155501620
0.833699610 0.082719240 0.155973220
0.419678400 0.415125030 0.233332230
0.419329800 0.163122090 0.234600060
0.167559300 0.414668160 0.236845030
0.667930960 0.165066340 0.235257990
0.167486820 0.667332510 0.234476870
0.917340350 0.915626430 0.234984160
0.915640140 0.666999310 0.234772490
0.667686670 0.915221030 0.234901120
0.167727640 0.163215860 0.234723950
0.915424330 0.415578760 0.234824730
0.917316420 0.165259930 0.235007540
0.667714660 0.415333480 0.235076180
0.417802260 0.914660590 0.234945640
0.417722930 0.665496680 0.235403460
0.167508290 0.915242440 0.234860340
0.666994510 0.665552420 0.235028510
0.477948900 0.353054280 0.329680790
0.398084600 0.512170220 0.317329680
0.251169380 0.432442910 0.322774410
0.085840770 0.514227790 0.320806530
0.389986350 0.440049440 0.334775980
0.167642750 0.423862330 0.314063320
0.532963500 0.466922880 0.404732400
0.284778760 0.595957940 0.428513500
0.405431980 0.466769230 0.414637460
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899960 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449970 9.601537020 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410080 0.000000000 0.000000000 0.034420552
length of vectors
11.086899960 11.086899960 29.052410080 0.104149992 0.104149992 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66643489 0.66663562 0.99952663
0.41653825 0.91653018 0.99951850
0.41653184 0.66664040 0.99952213
0.16648190 0.91661925 0.99942443
0.91648307 0.41654867 0.99958069
0.91640612 0.16655362 0.99944410
0.66653082 0.41654159 0.99943847
0.16645779 0.16659462 0.99957179
0.91640865 0.91674509 0.99945034
0.91642765 0.66667520 0.99956012
0.66650552 0.91661071 0.99945003
0.16647688 0.66667043 0.99954490
0.66665673 0.16652433 0.99944187
0.41658225 0.41656423 0.99954713
0.41658289 0.16652696 0.99956671
0.16648398 0.41658214 0.99952153
0.74993685 0.74969703 0.07829398
0.74995752 0.49993608 0.07827408
0.49992346 0.74982743 0.07841132
0.00032151 0.49958061 0.07861748
0.49977290 0.99983998 0.07828504
0.24957146 0.25022386 0.07857540
0.24999507 0.99991625 0.07824756
0.00030106 0.25022782 0.07846534
0.49987736 0.49997814 0.07822836
0.24995488 0.74989457 0.07824847
0.24966135 0.49966544 0.07847286
0.00012867 0.74934173 0.07832947
0.75011969 0.24971871 0.07826717
0.74991123 0.99998142 0.07826053
0.49936224 0.25005993 0.07832505
0.99983361 0.00003247 0.07821673
0.33241605 0.33300194 0.15626600
0.08399686 0.58205544 0.15646995
0.08430390 0.33342357 0.15684785
0.83344772 0.58279986 0.15589694
0.58389069 0.08291103 0.15564749
0.58386454 0.83276005 0.15577387
0.33375366 0.08233497 0.15582173
0.83385667 0.83286292 0.15559776
0.58377446 0.58237381 0.15587719
0.58434894 0.33206483 0.15540724
0.33363569 0.58317823 0.15562772
0.83402342 0.33246762 0.15565644
0.33343728 0.83275130 0.15581028
0.08331306 0.08300121 0.15562346
0.08307310 0.83317082 0.15550162
0.83369961 0.08271924 0.15597322
0.41967840 0.41512503 0.23333223
0.41932980 0.16312209 0.23460006
0.16755930 0.41466816 0.23684503
0.66793096 0.16506634 0.23525799
0.16748682 0.66733251 0.23447687
0.91734035 0.91562643 0.23498416
0.91564014 0.66699931 0.23477249
0.66768667 0.91522103 0.23490112
0.16772764 0.16321586 0.23472395
0.91542433 0.41557876 0.23482473
0.91731642 0.16525993 0.23500754
0.66771466 0.41533348 0.23507618
0.41780226 0.91466059 0.23494564
0.41772293 0.66549668 0.23540346
0.16750829 0.91524244 0.23486034
0.66699451 0.66555242 0.23502851
0.47794890 0.35305428 0.32968079
0.39808460 0.51217022 0.31732968
0.25116938 0.43244291 0.32277441
0.08584077 0.51422779 0.32080653
0.38998635 0.44004944 0.33477598
0.16764275 0.42386233 0.31406332
0.53296350 0.46692288 0.40473240
0.28477876 0.59595794 0.42851350
0.40543198 0.46676923 0.41463746
position of ions in cartesian coordinates (Angst):
11.08415816 6.40072658 29.03865754
9.69885711 8.80009845 29.03842134
8.31353455 6.40077248 29.03852680
6.92700112 8.80095366 29.03568838
12.47007282 3.99950748 29.04022811
11.08338463 1.59917075 29.03625985
9.69883799 3.99943950 29.03609628
2.76900981 1.59956441 29.03996955
15.24206157 8.80216192 29.03644113
13.85602229 6.40110661 29.03963051
12.47066564 8.80087166 29.03643213
5.54136669 6.40106081 29.03918833
8.31427577 1.59888952 29.03619506
6.92780870 3.99965688 29.03925312
5.54174670 1.59891477 29.03982196
4.15509348 3.99982884 29.03850937
12.47038281 7.19824379 2.27462881
11.08607465 4.80015478 2.27405067
9.69923223 7.19949583 2.27803782
2.77296467 4.79674172 2.28402727
11.08349505 9.60000058 2.27436909
4.15407726 2.40253366 2.28280474
8.31465604 9.60073289 2.27328020
1.39046322 2.40257168 2.27960723
8.31369409 4.80055862 2.27272239
6.92822778 7.20014047 2.27330664
5.53784078 4.79755622 2.27982571
4.15536494 7.19483236 2.27565988
9.70080514 2.39768344 2.27384992
13.85753776 9.60135862 2.27365701
6.92257391 2.40095968 2.27553147
11.08523521 0.00031176 2.27238452
5.53144309 3.19733045 4.53990391
4.15786000 5.58862685 4.54582915
2.78298578 3.20137875 4.55680806
12.47107336 5.59577443 4.52918183
6.93315081 0.79607332 4.52193471
11.08961142 7.99577645 4.52560635
4.15671323 0.79054226 4.52699680
13.86181941 7.99676416 4.52048993
9.70060912 5.59168370 4.52860805
8.31940301 3.18833276 4.51495487
6.93180486 5.59940736 4.52136034
11.08975184 3.19220016 4.52219473
8.31310094 7.99569244 4.52666415
1.38379662 0.79693919 4.52123658
5.53966391 7.99972047 4.51769683
9.70169414 0.79423185 4.53139795
6.95415727 3.98583834 6.77886363
5.55332669 1.56622279 6.81569715
4.15640540 3.98145169 6.88091894
8.32032073 1.58489057 6.83481160
5.55623400 6.40741780 6.81211818
15.24619000 8.79142106 6.82685618
13.84908794 6.40421857 6.82070665
12.47605731 8.78752860 6.82444367
2.76435852 1.56712312 6.81929645
12.45295803 3.99019485 6.82222435
11.08630553 1.58674934 6.82753542
9.70526600 3.98783978 6.82952958
9.70250708 8.78214752 6.82573708
8.32039989 6.38979101 6.83903785
6.93074833 8.78773417 6.82325891
11.08435795 6.39032620 6.82814465
7.25611038 3.38986374 9.57802151
7.25271413 4.91762133 9.21919199
5.18191543 4.15211661 9.37737452
3.80230406 4.93737716 9.32020287
6.76313170 4.22515099 9.72604906
4.20829802 4.06972985 9.12429636
8.49727663 4.48317732 11.75845166
6.46097665 5.72211222 12.44934993
7.08249568 4.48170204 12.04621752
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4762 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4217946E+04 (-0.2538318E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.000272 electrons x Angstroem
Tr[quadrupol] -14402.579883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004921 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64726468
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -400036.72406269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.86843865
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00015423
eigenvalues EBANDS = 2458.20767679
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4217.94584364 eV
energy without entropy = 4217.94568941 energy(sigma->0) = 4217.94579223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4323614E+04 (-0.3924957E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.000272 electrons x Angstroem
Tr[quadrupol] -14402.579883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004921 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64726468
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -400036.72406269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.86843865
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00251052
eigenvalues EBANDS = -1865.40316837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.66766626 eV
energy without entropy = -105.66515575 energy(sigma->0) = -105.66682942
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.3213043E+03 (-0.3006865E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.000272 electrons x Angstroem
Tr[quadrupol] -14402.579883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004921 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64726468
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -400036.72406269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.86843865
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01453945
eigenvalues EBANDS = -2186.72454384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.97199176 eV
energy without entropy = -426.98653122 energy(sigma->0) = -426.97683825
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10832
total energy-change (2. order) :-0.8509924E+01 (-0.8409511E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.000272 electrons x Angstroem
Tr[quadrupol] -14402.579883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004921 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64726468
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -400036.72406269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.86843865
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01500789
eigenvalues EBANDS = -2195.23493582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.48191530 eV
energy without entropy = -435.49692320 energy(sigma->0) = -435.48691794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.2845598E+00 (-0.2839095E+00)
number of electron 674.0000014 magnetization 69.8811430
augmentation part 188.3666906 magnetization 53.6085767
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.000272 electrons x Angstroem
Tr[quadrupol] -14402.579883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10041E+02 rms(broyden)= 0.10040E+02
rms(prec ) = 0.10115E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64726468
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -400036.72406269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.86843865
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01503145
eigenvalues EBANDS = -2195.51951913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.76647506 eV
energy without entropy = -435.78150651 energy(sigma->0) = -435.77148554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9699
total energy-change (2. order) : 0.4787737E+02 (-0.1083118E+02)
number of electron 674.0000015 magnetization 66.9931898
augmentation part 199.4825903 magnetization 50.9106377
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.805211 electrons x Angstroem
Tr[quadrupol] -14388.343811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018968 eV
added-field ion interaction 19.362950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72061E+01 rms(broyden)= 0.72055E+01
rms(prec ) = 0.76786E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9225
0.9225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.99616821
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399179.56566574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.96979929
PAW double counting = 52142.17473070 -50434.26090199
entropy T*S EENTRO = 0.02354116
eigenvalues EBANDS = -2939.32122360
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.88910369 eV
energy without entropy = -387.91264485 energy(sigma->0) = -387.89695074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11253
total energy-change (2. order) :-0.3831346E+03 (-0.4152239E+02)
number of electron 674.0000013 magnetization 65.3649975
augmentation part 182.2661627 magnetization 47.6613816
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -6.295532 electrons x Angstroem
Tr[quadrupol] -14406.988455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.159479 eV
added-field ion interaction -170.172507 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14461E+02 rms(broyden)= 0.14460E+02
rms(prec ) = 0.19296E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6256
1.0900 0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1182.32019944
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -400080.84258411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.87557183
PAW double counting = 56232.51764361 -54558.86949578
entropy T*S EENTRO = -0.00397378
eigenvalues EBANDS = -2189.11551823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -771.02370874 eV
energy without entropy = -771.01973497 energy(sigma->0) = -771.02238415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10083
total energy-change (2. order) : 0.2732599E+03 (-0.1151576E+02)
number of electron 674.0000015 magnetization 62.5953272
augmentation part 196.1754487 magnetization 49.9880708
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.479360 electrons x Angstroem
Tr[quadrupol] -14406.402068
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.179836 eV
added-field ion interaction 74.416234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91182E+01 rms(broyden)= 0.91178E+01
rms(prec ) = 0.10390E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6419
1.4251 0.3409 0.1599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1427.88858364
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399783.11333623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.36459331
PAW double counting = 58236.33546323 -56587.53441894
entropy T*S EENTRO = 0.01049147
eigenvalues EBANDS = -2434.80961014
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.76378538 eV
energy without entropy = -497.77427685 energy(sigma->0) = -497.76728253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10195
total energy-change (2. order) : 0.9236112E+02 (-0.6890922E+01)
number of electron 674.0000015 magnetization 60.3135936
augmentation part 201.0887619 magnetization 47.9364923
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.057940 electrons x Angstroem
Tr[quadrupol] -14384.949308
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000098 eV
added-field ion interaction -1.220413 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53171E+01 rms(broyden)= 0.53169E+01
rms(prec ) = 0.68522E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7088
1.7166 0.5996 0.3952 0.1238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.43167473
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399156.96273674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.69850611
PAW double counting = 60939.25538380 -59319.51226117
entropy T*S EENTRO = -0.00127187
eigenvalues EBANDS = -2868.40640381
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.40266067 eV
energy without entropy = -405.40138880 energy(sigma->0) = -405.40223672
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10323
total energy-change (2. order) : 0.8136189E+01 (-0.4315376E+01)
number of electron 674.0000015 magnetization 58.6655430
augmentation part 200.0911924 magnetization 43.7398196
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.190651 electrons x Angstroem
Tr[quadrupol] -14407.031945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.140393 eV
added-field ion interaction -59.214777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45642E+01 rms(broyden)= 0.45637E+01
rms(prec ) = 0.64340E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6887
1.8769 0.6600 0.3892 0.3892 0.1281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.29701627
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399710.26090105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.15674162
PAW double counting = 61401.50813183 -59774.82818289
entropy T*S EENTRO = -0.02372427
eigenvalues EBANDS = -2255.21000107
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.26647128 eV
energy without entropy = -397.24274701 energy(sigma->0) = -397.25856319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10268
total energy-change (2. order) : 0.6857745E+01 (-0.2437075E+01)
number of electron 674.0000015 magnetization 56.9164583
augmentation part 199.4540532 magnetization 41.5543458
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.515952 electrons x Angstroem
Tr[quadrupol] -14418.474026
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007788 eV
added-field ion interaction -17.025330 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46339E+01 rms(broyden)= 0.46337E+01
rms(prec ) = 0.59292E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6756
2.1655 0.7411 0.4080 0.4080 0.1308 0.2005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.61906807
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399949.26451871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.31667120
PAW double counting = 61894.14869855 -60268.97061483
entropy T*S EENTRO = -0.00129601
eigenvalues EBANDS = -2052.35118298
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.40872643 eV
energy without entropy = -390.40743042 energy(sigma->0) = -390.40829443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9938
total energy-change (2. order) : 0.1503182E+02 (-0.7669874E+00)
number of electron 674.0000015 magnetization 55.9861735
augmentation part 200.4762895 magnetization 40.1392199
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.165523 electrons x Angstroem
Tr[quadrupol] -14409.739610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000802 eV
added-field ion interaction 6.449638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27992E+01 rms(broyden)= 0.27984E+01
rms(prec ) = 0.34981E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6365
2.0712 0.6461 0.6461 0.3578 0.3578 0.1295 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.10102163
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399753.62713390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03224278
PAW double counting = 62656.09380901 -61040.06528372
entropy T*S EENTRO = -0.00046076
eigenvalues EBANDS = -2246.00555345
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.37691013 eV
energy without entropy = -375.37644937 energy(sigma->0) = -375.37675654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10145
total energy-change (2. order) :-0.9965068E-01 (-0.3160671E+00)
number of electron 674.0000015 magnetization 55.3576013
augmentation part 200.8309726 magnetization 39.3157762
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.351993 electrons x Angstroem
Tr[quadrupol] -14405.454936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003625 eV
added-field ion interaction 9.514606 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23761E+01 rms(broyden)= 0.23761E+01
rms(prec ) = 0.30504E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5917
2.0817 0.5014 0.5014 0.4725 0.4163 0.4163 0.1299 0.2141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.16316667
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399654.22785049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.98634450
PAW double counting = 62401.39811239 -60783.36163234
entropy T*S EENTRO = -0.00532059
eigenvalues EBANDS = -2349.52382922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.47656081 eV
energy without entropy = -375.47124022 energy(sigma->0) = -375.47478728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10124
total energy-change (2. order) : 0.9977740E+00 (-0.1281871E+00)
number of electron 674.0000015 magnetization 54.0111013
augmentation part 200.8815426 magnetization 37.9918930
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.360458 electrons x Angstroem
Tr[quadrupol] -14402.922047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003801 eV
added-field ion interaction 12.969830 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15459E+01 rms(broyden)= 0.15458E+01
rms(prec ) = 0.18398E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6183
2.1338 0.7450 0.7450 0.6131 0.3822 0.3822 0.1298 0.2337 0.1998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.61821492
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399598.13254027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.23102803
PAW double counting = 62394.80570047 -60776.70056236
entropy T*S EENTRO = -0.01009400
eigenvalues EBANDS = -2406.38498189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.47878681 eV
energy without entropy = -374.46869281 energy(sigma->0) = -374.47542214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10458
total energy-change (2. order) :-0.3182896E+01 (-0.1288982E+00)
number of electron 674.0000015 magnetization 51.9851152
augmentation part 201.0081940 magnetization 35.9100200
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.415789 electrons x Angstroem
Tr[quadrupol] -14397.723443
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005058 eV
added-field ion interaction 11.239067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12356E+01 rms(broyden)= 0.12355E+01
rms(prec ) = 0.13806E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6293
2.0942 0.9076 0.9076 0.5494 0.5494 0.3597 0.3597 0.1298 0.2293 0.2062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.88619537
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399502.66380074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.14347510
PAW double counting = 62493.96013383 -60876.98421353
entropy T*S EENTRO = -0.00432904
eigenvalues EBANDS = -2499.09359167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.66168240 eV
energy without entropy = -377.65735336 energy(sigma->0) = -377.66023938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10636
total energy-change (2. order) :-0.5700092E+01 (-0.1355368E+00)
number of electron 674.0000015 magnetization 49.5816229
augmentation part 200.9109579 magnetization 34.3051515
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.535343 electrons x Angstroem
Tr[quadrupol] -14396.458186
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008384 eV
added-field ion interaction 30.443218 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14333E+01 rms(broyden)= 0.14333E+01
rms(prec ) = 0.17500E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6417
1.8091 1.1228 1.1228 0.6941 0.6941 0.3565 0.3565 0.3404 0.1298 0.2400
0.1926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.08701961
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399476.15208361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.11387710
PAW double counting = 62434.44460691 -60815.96594161
entropy T*S EENTRO = -0.02128528
eigenvalues EBANDS = -2548.96241591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36177451 eV
energy without entropy = -383.34048923 energy(sigma->0) = -383.35467942
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10909
total energy-change (2. order) :-0.3765682E+01 (-0.1547185E+00)
number of electron 674.0000015 magnetization 47.5517380
augmentation part 200.5569785 magnetization 32.3324258
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.601817 electrons x Angstroem
Tr[quadrupol] -14396.595285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010596 eV
added-field ion interaction 25.245479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99570E+00 rms(broyden)= 0.99568E+00
rms(prec ) = 0.11632E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6573
1.7529 1.7529 0.9396 0.6921 0.6921 0.5633 0.3517 0.3517 0.1298 0.2494
0.2219 0.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.88706865
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399504.33831857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.77486741
PAW double counting = 62282.55444197 -60661.00816834
entropy T*S EENTRO = -0.00322759
eigenvalues EBANDS = -2520.08856812
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.12745631 eV
energy without entropy = -387.12422872 energy(sigma->0) = -387.12638045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10451
total energy-change (2. order) :-0.3232429E+01 (-0.7210561E-01)
number of electron 674.0000015 magnetization 44.9079939
augmentation part 200.4241549 magnetization 30.1996926
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.691352 electrons x Angstroem
Tr[quadrupol] -14396.557262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013983 eV
added-field ion interaction 24.875899 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70538E+00 rms(broyden)= 0.70536E+00
rms(prec ) = 0.78315E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6698
1.9239 1.9239 0.9445 0.6719 0.6719 0.6598 0.3641 0.3641 0.3960 0.1298
0.2385 0.2307 0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.51410210
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399511.84742205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.34070651
PAW double counting = 62281.15592916 -60659.02805247
entropy T*S EENTRO = -0.00716274
eigenvalues EBANDS = -2513.58243397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.35988517 eV
energy without entropy = -390.35272243 energy(sigma->0) = -390.35749759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10915
total energy-change (2. order) :-0.3836044E+01 (-0.7407680E-01)
number of electron 674.0000015 magnetization 41.6453162
augmentation part 200.4382262 magnetization 27.7564484
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.788142 electrons x Angstroem
Tr[quadrupol] -14395.568218
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018172 eV
added-field ion interaction 26.007030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67140E+00 rms(broyden)= 0.67139E+00
rms(prec ) = 0.75785E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7071
2.1082 2.1082 0.9004 0.9004 0.7165 0.7165 0.6201 0.3614 0.3614 0.1298
0.3187 0.2419 0.2263 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.64104366
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399491.79054585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.64407942
PAW double counting = 62331.24885530 -60709.70070117
entropy T*S EENTRO = -0.01274900
eigenvalues EBANDS = -2535.32035986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.19592924 eV
energy without entropy = -394.18318023 energy(sigma->0) = -394.19167957
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11479
total energy-change (2. order) :-0.3292491E+01 (-0.9633067E-01)
number of electron 674.0000015 magnetization 38.2098810
augmentation part 200.4832751 magnetization 25.5047836
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.837337 electrons x Angstroem
Tr[quadrupol] -14395.508197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020512 eV
added-field ion interaction 42.620103 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71996E+00 rms(broyden)= 0.71995E+00
rms(prec ) = 0.83287E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7277
2.2599 2.2599 1.0838 1.0838 0.7116 0.7116 0.5317 0.4647 0.3577 0.3577
0.1298 0.3138 0.2373 0.2244 0.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.25177736
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399473.08356697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.48280881
PAW double counting = 62336.58802124 -60715.42149652
entropy T*S EENTRO = -0.01525883
eigenvalues EBANDS = -2571.38515406
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.48842070 eV
energy without entropy = -397.47316187 energy(sigma->0) = -397.48333443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11788
total energy-change (2. order) :-0.2930244E+01 (-0.1067432E+00)
number of electron 674.0000015 magnetization 35.2672633
augmentation part 200.4245128 magnetization 23.9164372
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.840053 electrons x Angstroem
Tr[quadrupol] -14395.888082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020645 eV
added-field ion interaction 45.264713 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67352E+00 rms(broyden)= 0.67352E+00
rms(prec ) = 0.76303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7555
2.6375 2.3261 1.2423 1.2423 0.6865 0.6865 0.5882 0.5882 0.3584 0.3584
0.1298 0.3478 0.1887 0.2251 0.2411 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.89625418
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399475.55820842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.50411223
PAW double counting = 62297.24689399 -60675.94389440
entropy T*S EENTRO = -0.01543888
eigenvalues EBANDS = -2572.64283151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.41866454 eV
energy without entropy = -400.40322565 energy(sigma->0) = -400.41351824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11612
total energy-change (2. order) :-0.2581415E+01 (-0.7424673E-01)
number of electron 674.0000015 magnetization 29.7374067
augmentation part 200.3243902 magnetization 19.4636343
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.786915 electrons x Angstroem
Tr[quadrupol] -14396.204197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018116 eV
added-field ion interaction 37.705777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61242E+00 rms(broyden)= 0.61242E+00
rms(prec ) = 0.69572E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8291
3.9035 2.2895 1.3820 1.3820 0.6850 0.6850 0.6688 0.6688 0.3594 0.3594
0.4285 0.1298 0.2959 0.2412 0.2254 0.1886 0.2026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.33984730
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399486.49700425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.61384591
PAW double counting = 62235.26721833 -60613.57452555
entropy T*S EENTRO = -0.01587576
eigenvalues EBANDS = -2555.22803421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.00007994 eV
energy without entropy = -402.98420418 energy(sigma->0) = -402.99478802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12811
total energy-change (2. order) :-0.4277905E+01 (-0.1875755E+00)
number of electron 674.0000015 magnetization 26.2879591
augmentation part 200.1134138 magnetization 18.2766077
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.622965 electrons x Angstroem
Tr[quadrupol] -14397.416599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011353 eV
added-field ion interaction 26.132573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64439E+00 rms(broyden)= 0.64438E+00
rms(prec ) = 0.76208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8552
4.6056 2.3829 1.4153 1.4153 0.6907 0.6907 0.6850 0.6850 0.5288 0.3594
0.3594 0.1298 0.3036 0.3036 0.2350 0.2263 0.1890 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.77340521
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399514.02728527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.42882624
PAW double counting = 62113.23869320 -60490.86384594
entropy T*S EENTRO = -0.02495346
eigenvalues EBANDS = -2517.89727310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.27798484 eV
energy without entropy = -407.25303138 energy(sigma->0) = -407.26966702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11887
total energy-change (2. order) :-0.2059969E+01 (-0.6662671E-01)
number of electron 674.0000015 magnetization 24.9763026
augmentation part 200.0154949 magnetization 18.6330929
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.460289 electrons x Angstroem
Tr[quadrupol] -14398.672562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006198 eV
added-field ion interaction 16.561905 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68886E+00 rms(broyden)= 0.68885E+00
rms(prec ) = 0.82969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8106
4.5844 2.3726 1.4127 1.4127 0.6903 0.6903 0.6857 0.6857 0.5295 0.3594
0.3594 0.1298 0.3047 0.3047 0.2355 0.2261 0.1887 0.1898 0.0397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.20789208
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399536.79877170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.86150356
PAW double counting = 62031.58699772 -60408.89844145
entropy T*S EENTRO = -0.02234629
eigenvalues EBANDS = -2486.36923564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.33795343 eV
energy without entropy = -409.31560714 energy(sigma->0) = -409.33050466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10750
total energy-change (2. order) :-0.3323481E+00 (-0.1061957E-01)
number of electron 674.0000015 magnetization 24.5479060
augmentation part 199.9872120 magnetization 18.7985577
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.429758 electrons x Angstroem
Tr[quadrupol] -14400.339588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005403 eV
added-field ion interaction 33.414542 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63512E+00 rms(broyden)= 0.63512E+00
rms(prec ) = 0.75218E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8000
4.5538 2.3575 1.4071 1.4071 0.6921 0.6921 0.6937 0.6937 0.4524 0.5525
0.3593 0.3593 0.3124 0.3124 0.1298 0.2340 0.2269 0.1897 0.1897 0.1839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.06132488
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399547.86008160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.59314588
PAW double counting = 61998.23515521 -60375.43342937
entropy T*S EENTRO = -0.02192598
eigenvalues EBANDS = -2492.33893882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.67030152 eV
energy without entropy = -409.64837554 energy(sigma->0) = -409.66299286
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10703
total energy-change (2. order) :-0.2785922E+00 (-0.2171175E-02)
number of electron 674.0000015 magnetization 24.7797416
augmentation part 199.9816374 magnetization 19.2487874
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.435637 electrons x Angstroem
Tr[quadrupol] -14401.028908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005552 eV
added-field ion interaction 42.970111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62192E+00 rms(broyden)= 0.62192E+00
rms(prec ) = 0.72893E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7967
4.5536 2.3477 1.4040 1.4040 0.9006 0.6945 0.6945 0.6957 0.6957 0.5596
0.3592 0.3592 0.1298 0.3064 0.3064 0.2402 0.2402 0.2346 0.2262 0.1892
0.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.61674513
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399551.14745490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.32435872
PAW double counting = 61989.53575428 -60366.72548826
entropy T*S EENTRO = -0.02173308
eigenvalues EBANDS = -2498.62552387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.94889370 eV
energy without entropy = -409.92716063 energy(sigma->0) = -409.94164935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10306
total energy-change (2. order) : 0.4341939E-01 (-0.3628018E-03)
number of electron 674.0000015 magnetization 25.9855491
augmentation part 199.9828058 magnetization 20.3337739
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.465500 electrons x Angstroem
Tr[quadrupol] -14401.137610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006339 eV
added-field ion interaction 50.082346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60232E+00 rms(broyden)= 0.60232E+00
rms(prec ) = 0.69776E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8022
4.5114 2.3403 1.5188 1.3959 1.3959 0.6976 0.6976 0.6998 0.6998 0.5397
0.3561 0.3561 0.3634 0.3634 0.1298 0.2924 0.2924 0.2358 0.2258 0.1886
0.1898 0.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.72819231
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399549.88300432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.33929127
PAW double counting = 61994.19466608 -60371.38826103
entropy T*S EENTRO = -0.02315318
eigenvalues EBANDS = -2506.96765373
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.90547432 eV
energy without entropy = -409.88232114 energy(sigma->0) = -409.89775659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11491
total energy-change (2. order) : 0.2257145E+00 (-0.2497241E-02)
number of electron 674.0000015 magnetization 29.8144625
augmentation part 200.0028355 magnetization 23.4978250
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.457216 electrons x Angstroem
Tr[quadrupol] -14399.743874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006116 eV
added-field ion interaction 31.457058 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62515E+00 rms(broyden)= 0.62515E+00
rms(prec ) = 0.74259E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9407
4.7726 4.1237 2.3593 1.3890 1.3890 0.7960 0.7960 0.7061 0.7061 0.6566
0.6566 0.5207 0.3591 0.3591 0.1298 0.3231 0.3231 0.2434 0.2434 0.2244
0.1883 0.1917 0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.10312762
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399542.11375717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.58690970
PAW double counting = 62011.33645559 -60388.52426864
entropy T*S EENTRO = -0.02318730
eigenvalues EBANDS = -2496.13948788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.67975979 eV
energy without entropy = -409.65657249 energy(sigma->0) = -409.67203069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15227
total energy-change (2. order) : 0.7567532E+00 (-0.1774196E-01)
number of electron 674.0000015 magnetization 34.1852268
augmentation part 200.0446623 magnetization 25.7631626
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.574044 electrons x Angstroem
Tr[quadrupol] -14397.979128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009640 eV
added-field ion interaction 29.218594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58962E+00 rms(broyden)= 0.58962E+00
rms(prec ) = 0.68815E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0795
7.1618 5.2388 2.4097 1.4122 1.4122 0.9246 0.9246 0.6966 0.6966 0.6855
0.6855 0.5582 0.3591 0.3591 0.1298 0.3458 0.3458 0.3000 0.2428 0.2428
0.2248 0.1883 0.1906 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.86113985
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399522.29365561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.51451008
PAW double counting = 62038.62861066 -60415.71732533
entropy T*S EENTRO = -0.01530424
eigenvalues EBANDS = -2513.99543032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.92300662 eV
energy without entropy = -408.90770238 energy(sigma->0) = -408.91790520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15694
total energy-change (2. order) : 0.1105782E+00 (-0.1936098E-01)
number of electron 674.0000015 magnetization 31.7380818
augmentation part 200.0088467 magnetization 21.8463515
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.689594 electrons x Angstroem
Tr[quadrupol] -14396.529130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013912 eV
added-field ion interaction 28.927609 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61772E+00 rms(broyden)= 0.61771E+00
rms(prec ) = 0.65349E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9922
5.6966 5.4535 2.3788 1.4132 1.4132 0.9090 0.9090 0.6981 0.6981 0.6750
0.6750 0.5684 0.2210 0.3591 0.3591 0.1298 0.3435 0.3435 0.2996 0.2426
0.2426 0.2247 0.1883 0.1906 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.56588291
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399509.20073321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.05219229
PAW double counting = 62061.10931323 -60438.01241644
entropy T*S EENTRO = -0.00977216
eigenvalues EBANDS = -2527.41134337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.81242847 eV
energy without entropy = -408.80265631 energy(sigma->0) = -408.80917108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12276
total energy-change (2. order) :-0.1107059E+01 (-0.3927214E-02)
number of electron 674.0000015 magnetization 20.5766963
augmentation part 200.0097912 magnetization 11.3255053
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.606024 electrons x Angstroem
Tr[quadrupol] -14397.253581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010744 eV
added-field ion interaction 21.805652 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58952E+00 rms(broyden)= 0.58952E+00
rms(prec ) = 0.64156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0120
8.1247 2.1986 2.1986 2.2809 1.4878 1.4878 0.8844 0.8844 0.6981 0.6981
0.6737 0.6392 0.6392 0.3591 0.3591 0.4083 0.3641 0.1298 0.3062 0.2433
0.2433 0.2244 0.2269 0.1883 0.1907 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.44709319
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399521.79576573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.83486637
PAW double counting = 62038.10378551 -60415.04247155
entropy T*S EENTRO = -0.00990257
eigenvalues EBANDS = -2507.55154078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.91948728 eV
energy without entropy = -409.90958471 energy(sigma->0) = -409.91618642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17218
total energy-change (2. order) :-0.2526855E+01 (-0.1156570E+00)
number of electron 674.0000015 magnetization 10.9504759
augmentation part 199.9125412 magnetization 6.7094681
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.192236 electrons x Angstroem
Tr[quadrupol] -14402.333160
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001081 eV
added-field ion interaction 4.049147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65258E+00 rms(broyden)= 0.65255E+00
rms(prec ) = 0.67855E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1283
10.7177 2.7343 2.7343 2.2625 1.5373 1.5373 0.9422 0.9422 0.6977 0.6977
0.6844 0.6844 0.5146 0.5146 0.3591 0.3591 0.3663 0.1298 0.3081 0.2888
0.2413 0.2413 0.2248 0.1728 0.1882 0.1903 0.1933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.70025143
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399598.39497257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.30198278
PAW double counting = 61912.41750893 -60289.38007120
entropy T*S EENTRO = -0.01572891
eigenvalues EBANDS = -2413.16976142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.44634268 eV
energy without entropy = -412.43061377 energy(sigma->0) = -412.44109971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16826
total energy-change (2. order) :-0.2145520E+01 (-0.5988297E-01)
number of electron 674.0000015 magnetization 4.3240157
augmentation part 199.8380000 magnetization 2.6068759
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.146043 electrons x Angstroem
Tr[quadrupol] -14407.739840
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000624 eV
added-field ion interaction -2.204699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48742E+00 rms(broyden)= 0.48739E+00
rms(prec ) = 0.52492E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1682
12.5159 2.8002 2.8002 2.2497 1.5681 1.5681 0.9177 0.9177 0.6976 0.6976
0.6853 0.6853 0.5092 0.5092 0.3591 0.3591 0.3860 0.1298 0.3081 0.3081
0.2896 0.2405 0.2405 0.2246 0.1726 0.1890 0.1898 0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.44686253
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399675.04368865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.36620144
PAW double counting = 61822.10699054 -60198.92590912
entropy T*S EENTRO = 0.01582395
eigenvalues EBANDS = -2330.65259156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.59186258 eV
energy without entropy = -414.60768653 energy(sigma->0) = -414.59713723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15572
total energy-change (2. order) :-0.8868455E+00 (-0.2091887E-01)
number of electron 674.0000015 magnetization 3.7190785
augmentation part 199.8286438 magnetization 3.0660212
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.377989 electrons x Angstroem
Tr[quadrupol] -14410.619522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004180 eV
added-field ion interaction -21.495020 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41811E+00 rms(broyden)= 0.41810E+00
rms(prec ) = 0.47376E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1551
12.9664 2.7663 2.7663 2.2242 1.5769 1.5769 0.8482 0.8482 0.6975 0.6975
0.6820 0.6820 0.5890 0.4970 0.4136 0.4136 0.3592 0.3592 0.3699 0.1298
0.3037 0.2823 0.2415 0.2415 0.2247 0.1728 0.1907 0.1885 0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.15298603
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399718.59848749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.52337171
PAW double counting = 61777.51086830 -60154.40004620
entropy T*S EENTRO = 0.00708157
eigenvalues EBANDS = -2267.76893033
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.47870813 eV
energy without entropy = -415.48578970 energy(sigma->0) = -415.48106865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11439
total energy-change (2. order) :-0.1707319E-01 (-0.1550294E-02)
number of electron 674.0000015 magnetization 4.5744367
augmentation part 199.8441671 magnetization 4.1175357
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.402305 electrons x Angstroem
Tr[quadrupol] -14410.353765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004735 eV
added-field ion interaction -31.280046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36723E+00 rms(broyden)= 0.36722E+00
rms(prec ) = 0.41184E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1879
13.7529 2.8653 2.8653 2.1364 1.6206 1.6206 0.9478 0.9478 0.6991 0.6991
0.8072 0.8072 0.5688 0.5688 0.5911 0.5911 0.3591 0.3591 0.3596 0.1298
0.3244 0.3059 0.2641 0.2405 0.2405 0.2247 0.1727 0.1907 0.1882 0.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.36740468
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399718.22501663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.44672844
PAW double counting = 61791.52835238 -60168.63726027
entropy T*S EENTRO = 0.00592715
eigenvalues EBANDS = -2258.07636535
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.49578132 eV
energy without entropy = -415.50170847 energy(sigma->0) = -415.49775704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13255
total energy-change (2. order) :-0.3469562E+00 (-0.4488499E-02)
number of electron 674.0000015 magnetization 4.1940878
augmentation part 199.8837224 magnetization 3.6337741
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.398130 electrons x Angstroem
Tr[quadrupol] -14409.718999
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004637 eV
added-field ion interaction -34.519020 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33882E+00 rms(broyden)= 0.33882E+00
rms(prec ) = 0.37641E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2384
15.6001 2.9001 2.9001 1.8613 1.7560 1.7560 1.1292 1.1292 0.9381 0.9381
0.6984 0.6984 0.5981 0.5981 0.5371 0.5371 0.3591 0.3591 0.3673 0.3673
0.3082 0.1298 0.2812 0.2412 0.2412 0.2247 0.1727 0.1883 0.1923 0.1923
0.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.12852817
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399702.58174626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.98606199
PAW double counting = 61840.52677529 -60218.16271155
entropy T*S EENTRO = 0.00903815
eigenvalues EBANDS = -2269.84313154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84273747 eV
energy without entropy = -415.85177563 energy(sigma->0) = -415.84575019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13925
total energy-change (2. order) :-0.3430459E+00 (-0.5678201E-02)
number of electron 674.0000015 magnetization 2.1666244
augmentation part 199.9533352 magnetization 1.6312041
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.470687 electrons x Angstroem
Tr[quadrupol] -14410.358130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006481 eV
added-field ion interaction -25.362118 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25710E+00 rms(broyden)= 0.25710E+00
rms(prec ) = 0.28248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2914
17.9911 2.7455 2.7455 2.0278 2.0278 1.4788 1.1772 1.1772 1.0308 1.0308
0.6981 0.6981 0.5985 0.5985 0.5528 0.5528 0.4764 0.3591 0.3591 0.3651
0.1298 0.3202 0.3005 0.2625 0.2414 0.2414 0.2247 0.1908 0.1882 0.1875
0.1730 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.28358667
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399688.82943197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.43483182
PAW double counting = 61892.91061655 -60271.27968093
entropy T*S EENTRO = 0.00320056
eigenvalues EBANDS = -2291.80335433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18578335 eV
energy without entropy = -416.18898391 energy(sigma->0) = -416.18685020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12827
total energy-change (2. order) :-0.1807538E+00 (-0.3624463E-02)
number of electron 674.0000015 magnetization 1.1151549
augmentation part 199.9966187 magnetization 0.9965491
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.482288 electrons x Angstroem
Tr[quadrupol] -14410.623657
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006805 eV
added-field ion interaction -34.620966 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24467E+00 rms(broyden)= 0.24467E+00
rms(prec ) = 0.30075E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3572
20.4326 2.5762 2.5762 2.2922 2.2922 1.3891 1.2813 1.2813 1.0954 1.0954
0.6983 0.6983 0.6782 0.6782 0.6105 0.5088 0.5088 0.3591 0.3591 0.4201
0.3570 0.1298 0.3099 0.2936 0.2516 0.2408 0.2408 0.2247 0.1907 0.1882
0.1874 0.1728 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.02441453
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399688.89442014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.12679856
PAW double counting = 61896.79201226 -60275.46996030
entropy T*S EENTRO = 0.00492410
eigenvalues EBANDS = -2282.04475448
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36653719 eV
energy without entropy = -416.37146129 energy(sigma->0) = -416.36817856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11807
total energy-change (2. order) :-0.1537374E+00 (-0.1965079E-02)
number of electron 674.0000015 magnetization 1.3351194
augmentation part 200.0364270 magnetization 1.4162769
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.486508 electrons x Angstroem
Tr[quadrupol] -14411.040423
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006924 eV
added-field ion interaction -23.311499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22601E+00 rms(broyden)= 0.22601E+00
rms(prec ) = 0.28581E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3567
20.9770 2.5864 2.5864 2.3555 2.3555 1.4320 1.3581 1.3581 1.0931 1.0931
0.6986 0.6986 0.7138 0.7138 0.6035 0.5043 0.5043 0.4798 0.3591 0.3591
0.1298 0.3604 0.3426 0.3143 0.2877 0.2465 0.2415 0.2415 0.2247 0.1907
0.1882 0.1876 0.1728 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.33376245
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399674.63838801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.82494043
PAW double counting = 61896.18369746 -60275.06702046
entropy T*S EENTRO = 0.00407096
eigenvalues EBANDS = -2307.25578574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52027463 eV
energy without entropy = -416.52434559 energy(sigma->0) = -416.52163162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11050
total energy-change (2. order) :-0.1732240E+00 (-0.1052895E-02)
number of electron 674.0000015 magnetization 1.7121321
augmentation part 200.0647544 magnetization 1.7338519
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.440396 electrons x Angstroem
Tr[quadrupol] -14410.536656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005674 eV
added-field ion interaction -15.846101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18748E+00 rms(broyden)= 0.18748E+00
rms(prec ) = 0.23968E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3420
21.0056 2.6004 2.6004 2.3365 2.3365 1.5798 1.3980 1.3980 1.1005 1.1005
0.6990 0.6990 0.7672 0.7672 0.5393 0.5393 0.5536 0.5536 0.3591 0.3591
0.4339 0.3652 0.1298 0.3148 0.2971 0.2766 0.2247 0.2403 0.2403 0.2456
0.1907 0.1881 0.1876 0.1728 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.80041036
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399653.35483494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.54500165
PAW double counting = 61902.67461406 -60281.65514034
entropy T*S EENTRO = 0.00337797
eigenvalues EBANDS = -2335.80137571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69349866 eV
energy without entropy = -416.69687663 energy(sigma->0) = -416.69462465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11020
total energy-change (2. order) :-0.1157610E+00 (-0.8517517E-03)
number of electron 674.0000015 magnetization 1.7927613
augmentation part 200.0817164 magnetization 1.7091506
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.377980 electrons x Angstroem
Tr[quadrupol] -14409.205041
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004180 eV
added-field ion interaction -21.494490 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15716E+00 rms(broyden)= 0.15716E+00
rms(prec ) = 0.19885E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3303
21.2198 2.5833 2.5833 2.3559 2.3559 1.8390 1.3390 1.3390 1.1277 1.1277
0.8332 0.8332 0.6988 0.6988 0.5520 0.5520 0.5490 0.5490 0.4906 0.3591
0.3591 0.3727 0.1298 0.3213 0.3133 0.2953 0.2615 0.2247 0.2402 0.2402
0.2370 0.1907 0.1882 0.1876 0.1728 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.15351579
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399630.11042789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.35055363
PAW double counting = 61906.03562871 -60285.01275611
entropy T*S EENTRO = 0.00274090
eigenvalues EBANDS = -2353.32296297
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80925967 eV
energy without entropy = -416.81200057 energy(sigma->0) = -416.81017330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11165
total energy-change (2. order) :-0.1023442E+00 (-0.6953411E-03)
number of electron 674.0000015 magnetization 1.6541919
augmentation part 200.0974435 magnetization 1.5252688
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.329056 electrons x Angstroem
Tr[quadrupol] -14408.599512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003168 eV
added-field ion interaction -13.803467 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12998E+00 rms(broyden)= 0.12997E+00
rms(prec ) = 0.15930E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3283
21.5325 2.5671 2.5671 2.4152 2.4152 2.1934 1.2148 1.2148 1.1936 1.1936
0.9215 0.9215 0.6984 0.6984 0.6258 0.6258 0.5493 0.5154 0.5154 0.3591
0.3591 0.4223 0.3558 0.1298 0.3198 0.3040 0.2819 0.2408 0.2408 0.2442
0.2247 0.1907 0.1881 0.1876 0.1728 0.1684 0.1768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.84555051
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399608.20269510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.17541293
PAW double counting = 61906.27493140 -60285.22965480
entropy T*S EENTRO = 0.00260040
eigenvalues EBANDS = -2382.87219754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91160391 eV
energy without entropy = -416.91420431 energy(sigma->0) = -416.91247071
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11548
total energy-change (2. order) :-0.1402208E+00 (-0.7839337E-03)
number of electron 674.0000015 magnetization 1.4540170
augmentation part 200.1196747 magnetization 1.3165379
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.265392 electrons x Angstroem
Tr[quadrupol] -14407.391554
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002061 eV
added-field ion interaction -14.300184 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97119E-01 rms(broyden)= 0.97117E-01
rms(prec ) = 0.11632E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3458
21.8139 2.5569 2.5569 2.7119 2.7119 2.4295 1.2749 1.2749 1.1519 1.1519
1.0489 1.0489 0.6985 0.6985 0.6978 0.6978 0.5245 0.5245 0.5436 0.5436
0.3591 0.3591 0.3629 0.3629 0.1298 0.3113 0.2967 0.2713 0.2247 0.2406
0.2406 0.2453 0.1907 0.1881 0.1876 0.1728 0.1684 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.34994136
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399581.01124026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.94499992
PAW double counting = 61906.54111814 -60285.47597269
entropy T*S EENTRO = 0.00223815
eigenvalues EBANDS = -2409.49735757
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05182468 eV
energy without entropy = -417.05406283 energy(sigma->0) = -417.05257073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11987
total energy-change (2. order) :-0.1710503E+00 (-0.9821425E-03)
number of electron 674.0000015 magnetization 1.3703104
augmentation part 200.1450375 magnetization 1.2218154
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.171184 electrons x Angstroem
Tr[quadrupol] -14406.020567
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000857 eV
added-field ion interaction -9.223944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75180E-01 rms(broyden)= 0.75177E-01
rms(prec ) = 0.89434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3473
21.9192 3.0520 3.0520 2.5602 2.5602 2.3984 1.2774 1.2774 1.1234 1.1234
1.1492 1.1492 0.6986 0.6986 0.7378 0.7378 0.5722 0.5722 0.5246 0.5246
0.3591 0.3591 0.4039 0.3612 0.1298 0.3261 0.3087 0.2932 0.2715 0.2247
0.2407 0.2407 0.2441 0.1907 0.1881 0.1876 0.1728 0.1681 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.42738465
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399545.98135959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67050700
PAW double counting = 61913.63306754 -60292.57992529
entropy T*S EENTRO = 0.00230599
eigenvalues EBANDS = -2449.48930355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22287496 eV
energy without entropy = -417.22518095 energy(sigma->0) = -417.22364363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11671
total energy-change (2. order) :-0.8953717E-01 (-0.7636372E-03)
number of electron 674.0000015 magnetization 1.0602004
augmentation part 200.1657615 magnetization 0.8801897
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.078108 electrons x Angstroem
Tr[quadrupol] -14404.656600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000178 eV
added-field ion interaction -3.742643 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57187E-01 rms(broyden)= 0.57184E-01
rms(prec ) = 0.65510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3554
22.1209 3.4147 3.4147 2.5752 2.5752 2.0574 1.4776 1.4776 1.1937 1.1937
0.9722 0.9722 0.9042 0.9042 0.6986 0.6986 0.6249 0.6249 0.5262 0.5262
0.4982 0.3591 0.3591 0.3638 0.3638 0.1298 0.3091 0.3091 0.2855 0.2625
0.2247 0.2406 0.2406 0.2444 0.1907 0.1881 0.1876 0.1728 0.1681 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.90936382
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399512.50262400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49343005
PAW double counting = 61924.88194747 -60303.86760268
entropy T*S EENTRO = 0.00209288
eigenvalues EBANDS = -2488.32346796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31241213 eV
energy without entropy = -417.31450502 energy(sigma->0) = -417.31310976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11383
total energy-change (2. order) :-0.4352105E-01 (-0.5643516E-03)
number of electron 674.0000015 magnetization 0.5041902
augmentation part 200.1842945 magnetization 0.3569086
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.003936 electrons x Angstroem
Tr[quadrupol] -14403.396963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.141613 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45450E-01 rms(broyden)= 0.45447E-01
rms(prec ) = 0.48181E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3714
22.3717 3.7583 3.7583 2.5901 2.5901 2.0089 2.0089 1.4295 1.2538 1.2538
0.9541 0.9541 0.9308 0.9308 0.6986 0.6986 0.6525 0.6525 0.5276 0.5276
0.5360 0.3591 0.3591 0.3871 0.3871 0.1298 0.3500 0.3147 0.2960 0.2789
0.2247 0.2560 0.2406 0.2406 0.2441 0.1907 0.1881 0.1876 0.1728 0.1681
0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.51057211
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399483.10723118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37558577
PAW double counting = 61936.89568645 -60315.96352349
entropy T*S EENTRO = 0.00198841
eigenvalues EBANDS = -2521.16345955
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35593318 eV
energy without entropy = -417.35792160 energy(sigma->0) = -417.35659599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11698
total energy-change (2. order) :-0.1941550E-01 (-0.6511687E-03)
number of electron 674.0000015 magnetization 0.1066473
augmentation part 200.2010092 magnetization 0.0526763
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.068142 electrons x Angstroem
Tr[quadrupol] -14401.954950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000136 eV
added-field ion interaction 2.045241 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38603E-01 rms(broyden)= 0.38601E-01
rms(prec ) = 0.39763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4103
22.5837 5.9280 2.5902 2.5902 2.8393 2.3832 2.3832 1.4841 1.2964 1.2964
0.9881 0.9881 0.9131 0.9131 0.6986 0.6986 0.7361 0.6349 0.6349 0.5250
0.5250 0.5334 0.3591 0.3591 0.3847 0.1298 0.3560 0.3319 0.3116 0.2944
0.2731 0.2247 0.2406 0.2406 0.2438 0.2474 0.1907 0.1881 0.1876 0.1728
0.1681 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.69729055
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399451.23610071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28185866
PAW double counting = 61948.53243010 -60327.69757584
entropy T*S EENTRO = 0.00165837
eigenvalues EBANDS = -2555.04935809
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37534868 eV
energy without entropy = -417.37700706 energy(sigma->0) = -417.37590147
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11471
total energy-change (2. order) :-0.6617173E-01 (-0.5295953E-03)
number of electron 674.0000015 magnetization 0.1229306
augmentation part 200.2085695 magnetization 0.1511455
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.113402 electrons x Angstroem
Tr[quadrupol] -14400.899415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000376 eV
added-field ion interaction 3.065339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34475E-01 rms(broyden)= 0.34473E-01
rms(prec ) = 0.36109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4207
22.5215 6.9486 2.5843 2.5843 2.6985 2.6985 2.3158 1.5325 1.3039 1.3039
1.0183 1.0183 0.9248 0.9248 0.9206 0.6986 0.6986 0.6319 0.6319 0.5250
0.5250 0.5147 0.5147 0.3591 0.3591 0.3770 0.3585 0.1298 0.3204 0.3104
0.2930 0.2722 0.2247 0.2406 0.2406 0.2470 0.2431 0.1907 0.1881 0.1876
0.1728 0.1681 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.71714842
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399429.00344523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17599784
PAW double counting = 61955.63981929 -60334.87376287
entropy T*S EENTRO = 0.00163488
eigenvalues EBANDS = -2578.19336102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44152041 eV
energy without entropy = -417.44315529 energy(sigma->0) = -417.44206537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11375
total energy-change (2. order) :-0.9589581E-01 (-0.4324105E-03)
number of electron 674.0000015 magnetization 0.2037721
augmentation part 200.2075405 magnetization 0.2334154
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.133412 electrons x Angstroem
Tr[quadrupol] -14400.395159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000521 eV
added-field ion interaction 4.004269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26736E-01 rms(broyden)= 0.26735E-01
rms(prec ) = 0.30648E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4366
22.4353 7.9158 2.9231 2.9231 2.5827 2.5827 1.7292 1.6597 1.6597 1.2720
1.2720 0.9890 0.9890 0.9630 0.9630 0.6986 0.6986 0.6552 0.6552 0.5820
0.5820 0.5255 0.5255 0.3591 0.3591 0.3970 0.1298 0.3691 0.3555 0.3166
0.3081 0.2919 0.2713 0.2247 0.2406 0.2406 0.2436 0.2460 0.1907 0.1881
0.1876 0.1728 0.1681 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.65593436
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399419.41128792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07908779
PAW double counting = 61958.69257543 -60337.95372538
entropy T*S EENTRO = 0.00145340
eigenvalues EBANDS = -2588.69590219
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.53741622 eV
energy without entropy = -417.53886963 energy(sigma->0) = -417.53790069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11781
total energy-change (2. order) :-0.7632171E-01 (-0.5393059E-03)
number of electron 674.0000015 magnetization 0.0803357
augmentation part 200.2020924 magnetization 0.0897120
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.134112 electrons x Angstroem
Tr[quadrupol] -14400.120372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000526 eV
added-field ion interaction 4.425408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24624E-01 rms(broyden)= 0.24623E-01
rms(prec ) = 0.27147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4406
22.6425 7.0751 2.5090 2.5090 2.7078 2.3943 1.7645 1.7645 1.1014 1.1014
0.9468 0.9468 0.8047 0.8047 0.5946 0.5946 0.5200 0.5200 0.4700 0.4700
0.5298 0.3870 0.3696 0.3598 0.3471 0.1500 0.3158 0.3073 0.1677 0.1677
0.1761 0.1965 0.1876 0.1909 0.2934 0.2716 0.2304 0.2490 0.2431 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.07706791
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399415.18176457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01614323
PAW double counting = 61957.17638683 -60336.42730264
entropy T*S EENTRO = 0.00128002
eigenvalues EBANDS = -2593.36999698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61373793 eV
energy without entropy = -417.61501795 energy(sigma->0) = -417.61416461
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11046
total energy-change (2. order) :-0.1074908E-01 (-0.1759599E-03)
number of electron 674.0000015 magnetization 0.0981635
augmentation part 200.1889333 magnetization 0.1303406
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.094765 electrons x Angstroem
Tr[quadrupol] -14400.582661
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000263 eV
added-field ion interaction 3.409782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17403E-01 rms(broyden)= 0.17402E-01
rms(prec ) = 0.19701E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4541
22.4590 8.3510 2.5106 2.5106 2.7804 2.1705 2.1705 1.6027 1.2900 1.2900
0.9586 0.9586 0.8085 0.8085 0.5277 0.5277 0.6394 0.5676 0.5676 0.4622
0.4622 0.4135 0.3838 0.3595 0.3419 0.1591 0.1680 0.1680 0.1741 0.1978
0.1875 0.1909 0.3233 0.3007 0.3007 0.2850 0.2716 0.2304 0.2507 0.2434
0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.06170465
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399426.81588641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04155764
PAW double counting = 61946.82923447 -60325.99084734
entropy T*S EENTRO = 0.00146074
eigenvalues EBANDS = -2580.84615906
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62448701 eV
energy without entropy = -417.62594776 energy(sigma->0) = -417.62497393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10996
total energy-change (2. order) :-0.3070832E-01 (-0.1267752E-03)
number of electron 674.0000015 magnetization -0.0130014
augmentation part 200.1843404 magnetization -0.0025092
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.093988 electrons x Angstroem
Tr[quadrupol] -14400.390598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000258 eV
added-field ion interaction 3.381819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11408E-01 rms(broyden)= 0.11407E-01
rms(prec ) = 0.12950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4573
22.5770 9.0283 2.4741 2.4741 2.7834 2.2360 2.2360 1.4511 1.4511 1.4568
0.9583 0.9583 0.7644 0.7644 0.7311 0.5418 0.5418 0.5964 0.5964 0.4526
0.4526 0.5419 0.3925 0.3653 0.3424 0.3424 0.3125 0.3125 0.1617 0.1671
0.1708 0.1788 0.2048 0.1876 0.1909 0.2935 0.2296 0.2521 0.2433 0.2447
0.2729 0.2752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.03374587
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399423.95718862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01571790
PAW double counting = 61948.25207976 -60327.39722481
entropy T*S EENTRO = 0.00135335
eigenvalues EBANDS = -2583.69812706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65519534 eV
energy without entropy = -417.65654868 energy(sigma->0) = -417.65564645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10680
total energy-change (2. order) :-0.2242748E-01 (-0.5124316E-04)
number of electron 674.0000015 magnetization -0.0992530
augmentation part 200.1830302 magnetization -0.0731805
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.088325 electrons x Angstroem
Tr[quadrupol] -14400.327144
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000228 eV
added-field ion interaction 3.178076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11975E-01 rms(broyden)= 0.11975E-01
rms(prec ) = 0.15356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4513
22.7069 9.3642 2.4641 2.4641 2.7792 2.2761 2.2761 1.5380 1.5380 1.3196
0.9505 0.9505 0.8916 0.7356 0.7356 0.6231 0.6231 0.5549 0.5549 0.4619
0.4619 0.5864 0.4228 0.3710 0.3668 0.3477 0.3477 0.1626 0.1671 0.1716
0.1790 0.2057 0.1876 0.1908 0.3175 0.2982 0.2982 0.2296 0.2441 0.2441
0.2556 0.2727 0.2678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.83003296
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399422.99307498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99279564
PAW double counting = 61948.20760234 -60327.35042115
entropy T*S EENTRO = 0.00144813
eigenvalues EBANDS = -2584.46045404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67762282 eV
energy without entropy = -417.67907095 energy(sigma->0) = -417.67810553
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10581
total energy-change (2. order) :-0.2502731E-01 (-0.2791679E-04)
number of electron 674.0000015 magnetization -0.1015165
augmentation part 200.1836744 magnetization -0.0589946
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.083061 electrons x Angstroem
Tr[quadrupol] -14400.315701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000202 eV
added-field ion interaction 3.236487 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11959E-01 rms(broyden)= 0.11958E-01
rms(prec ) = 0.14996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4669
22.6822 10.0477 2.4537 2.4537 2.7811 2.4724 2.4724 1.4826 1.4826 1.2545
1.2545 0.9638 0.9638 0.9090 0.9090 0.6972 0.4996 0.4996 0.5219 0.5219
0.5806 0.5806 0.6252 0.3815 0.3815 0.3424 0.3424 0.3304 0.3074 0.3074
0.1591 0.1696 0.1672 0.1747 0.1984 0.1876 0.1908 0.2921 0.2719 0.2632
0.2308 0.2499 0.2434 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.88847083
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399422.68060351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96622041
PAW double counting = 61947.23359478 -60326.37843030
entropy T*S EENTRO = 0.00148069
eigenvalues EBANDS = -2584.82783131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70265013 eV
energy without entropy = -417.70413082 energy(sigma->0) = -417.70314369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11189
total energy-change (2. order) :-0.3979987E-01 (-0.3498515E-04)
number of electron 674.0000015 magnetization -0.0608962
augmentation part 200.1842666 magnetization -0.0202506
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.072645 electrons x Angstroem
Tr[quadrupol] -14400.311962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000154 eV
added-field ion interaction 2.830620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12549E-01 rms(broyden)= 0.12549E-01
rms(prec ) = 0.16903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3864
19.9350 7.9308 2.4762 2.4762 2.4447 2.2295 2.2295 1.2973 1.2973 0.8272
0.8272 0.9307 0.9307 0.7965 0.7191 0.5917 0.5917 0.5772 0.5772 0.4981
0.0863 0.4339 0.4130 0.3685 0.3685 0.1669 0.1689 0.1852 0.1884 0.2049
0.2091 0.3137 0.3137 0.2928 0.2432 0.2464 0.2479 0.2842 0.2691 0.2691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.48265103
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399423.04919811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92677634
PAW double counting = 61945.55972499 -60324.70476831
entropy T*S EENTRO = 0.00153700
eigenvalues EBANDS = -2584.05362123
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74245000 eV
energy without entropy = -417.74398700 energy(sigma->0) = -417.74296233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10403
total energy-change (2. order) :-0.3480424E-02 (-0.1217860E-04)
number of electron 674.0000015 magnetization -0.0216460
augmentation part 200.1839044 magnetization 0.0065298
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.069653 electrons x Angstroem
Tr[quadrupol] -14400.381764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000142 eV
added-field ion interaction 2.921856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78323E-02 rms(broyden)= 0.78319E-02
rms(prec ) = 0.92310E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3840
19.5169 8.7772 2.5273 2.5273 2.4798 2.2688 2.2688 1.3227 1.3227 1.1600
0.8377 0.8377 0.8213 0.7957 0.7957 0.6007 0.6007 0.5351 0.5351 0.5231
0.5231 0.0828 0.4170 0.3765 0.3765 0.3441 0.1690 0.1669 0.1837 0.1963
0.1886 0.2090 0.3145 0.3038 0.2890 0.2683 0.2683 0.2443 0.2443 0.2435
0.2816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.57389921
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399424.74787699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92565900
PAW double counting = 61946.02784344 -60325.18072423
entropy T*S EENTRO = 0.00159083
eigenvalues EBANDS = -2582.44076998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74593043 eV
energy without entropy = -417.74752126 energy(sigma->0) = -417.74646070
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10603
total energy-change (2. order) :-0.2162815E-01 (-0.1472234E-04)
number of electron 674.0000015 magnetization 0.0066923
augmentation part 200.1827059 magnetization 0.0235421
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.063857 electrons x Angstroem
Tr[quadrupol] -14400.417655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000119 eV
added-field ion interaction 2.869246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55347E-02 rms(broyden)= 0.55342E-02
rms(prec ) = 0.60817E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3891
19.5223 9.2127 2.5509 2.5509 2.5578 2.2677 2.2677 1.5114 1.5114 1.2569
0.8291 0.8291 0.8473 0.8473 0.6726 0.6726 0.6487 0.6487 0.5841 0.5841
0.4932 0.0755 0.4236 0.3994 0.3737 0.3544 0.1669 0.1692 0.1830 0.1886
0.1970 0.1976 0.3179 0.3150 0.3030 0.2844 0.2689 0.2689 0.2453 0.2453
0.2433 0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.52131259
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399425.80076191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90726371
PAW double counting = 61946.59831420 -60325.75474772
entropy T*S EENTRO = 0.00147626
eigenvalues EBANDS = -2581.33486399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76755857 eV
energy without entropy = -417.76903483 energy(sigma->0) = -417.76805066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10459
total energy-change (2. order) :-0.1725340E-01 (-0.1890083E-04)
number of electron 674.0000015 magnetization 0.0392437
augmentation part 200.1826858 magnetization 0.0456252
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.052976 electrons x Angstroem
Tr[quadrupol] -14400.504447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000082 eV
added-field ion interaction 2.696465 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29965E-02 rms(broyden)= 0.29959E-02
rms(prec ) = 0.32860E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4081
19.2985 10.1070 2.5260 2.5260 2.6026 2.4469 2.4469 1.8677 1.3242 1.3242
0.8553 0.8553 0.9903 0.9903 0.7617 0.7617 0.5865 0.5865 0.5964 0.5964
0.5704 0.4732 0.0779 0.4198 0.3997 0.3735 0.3545 0.1669 0.1690 0.1844
0.1885 0.1972 0.1972 0.3135 0.3093 0.3009 0.2765 0.2703 0.2703 0.2547
0.2442 0.2442 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.34856808
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399427.69700321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89178662
PAW double counting = 61945.87800139 -60325.03536184
entropy T*S EENTRO = 0.00155438
eigenvalues EBANDS = -2579.26680567
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78481197 eV
energy without entropy = -417.78636635 energy(sigma->0) = -417.78533010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9241
total energy-change (2. order) :-0.3745951E-02 (-0.7952691E-05)
number of electron 674.0000015 magnetization 0.0383686
augmentation part 200.1827405 magnetization 0.0349067
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.047442 electrons x Angstroem
Tr[quadrupol] -14400.572838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000066 eV
added-field ion interaction 2.839423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29616E-02 rms(broyden)= 0.29613E-02
rms(prec ) = 0.31748E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4125
19.1401 10.8000 2.5240 2.5240 2.6400 2.6400 2.6137 1.9346 1.3293 1.3293
1.0543 1.0543 0.8635 0.8635 0.7826 0.7826 0.5777 0.5777 0.6111 0.6111
0.5846 0.0795 0.4614 0.4273 0.4024 0.3802 0.3786 0.3497 0.1669 0.1690
0.1845 0.1974 0.1974 0.1881 0.3132 0.3091 0.3039 0.2786 0.2700 0.2700
0.2444 0.2444 0.2432 0.2539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.49154250
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399428.89115630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88926115
PAW double counting = 61945.50042447 -60324.65513244
entropy T*S EENTRO = 0.00154615
eigenvalues EBANDS = -2578.21949174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78855792 eV
energy without entropy = -417.79010408 energy(sigma->0) = -417.78907331
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8089
total energy-change (2. order) :-0.1793919E-02 (-0.4422346E-05)
number of electron 674.0000015 magnetization 0.0171296
augmentation part 200.1827094 magnetization 0.0116334
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.043832 electrons x Angstroem
Tr[quadrupol] -14400.632414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction 3.146475 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22263E-02 rms(broyden)= 0.22260E-02
rms(prec ) = 0.23695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2889
12.8934 11.1652 2.8469 2.8469 1.9595 1.9595 1.9252 1.7191 1.2304 0.8188
0.8188 0.9791 0.9210 0.8504 0.5396 0.5396 0.6209 0.6209 0.5545 0.0780
0.4719 0.4719 0.4008 0.3717 0.3558 0.1668 0.1690 0.1838 0.1888 0.2025
0.3115 0.2996 0.2312 0.2868 0.2803 0.2681 0.2681 0.2535 0.2425 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.79860462
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399429.69131696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88787262
PAW double counting = 61945.31733646 -60324.47064864
entropy T*S EENTRO = 0.00154387
eigenvalues EBANDS = -2577.72819208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79035184 eV
energy without entropy = -417.79189571 energy(sigma->0) = -417.79086647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7129
total energy-change (2. order) :-0.9581897E-03 (-0.1839570E-05)
number of electron 674.0000015 magnetization -0.0000292
augmentation part 200.1826960 magnetization -0.0022071
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.042079 electrons x Angstroem
Tr[quadrupol] -14400.667575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000052 eV
added-field ion interaction 3.397314 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14923E-02 rms(broyden)= 0.14920E-02
rms(prec ) = 0.16510E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
13.3249 10.9667 3.4421 2.6424 1.9599 1.9599 1.8719 1.8719 1.2651 1.1258
0.8182 0.8182 0.8557 0.7610 0.7610 0.6560 0.5504 0.5504 0.5545 0.0796
0.4727 0.4727 0.4171 0.3898 0.3719 0.3544 0.1668 0.1691 0.1831 0.1886
0.2021 0.3113 0.2996 0.2313 0.2810 0.2676 0.2676 0.2544 0.2599 0.2435
0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.04944762
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399430.08977990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88732133
PAW double counting = 61945.28422470 -60324.43742820
entropy T*S EENTRO = 0.00154217
eigenvalues EBANDS = -2577.58108603
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79131003 eV
energy without entropy = -417.79285220 energy(sigma->0) = -417.79182409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6972
total energy-change (2. order) :-0.7904540E-03 (-0.1522071E-05)
number of electron 674.0000015 magnetization -0.0008696
augmentation part 200.1827875 magnetization -0.0001667
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.038808 electrons x Angstroem
Tr[quadrupol] -14400.635942
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000044 eV
added-field ion interaction 2.091085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16379E-02 rms(broyden)= 0.16376E-02
rms(prec ) = 0.21960E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3021
13.4987 10.9984 3.6763 2.5862 1.9788 1.9788 2.0987 1.9459 1.4899 1.2666
0.8363 0.8363 0.8815 0.8815 0.8496 0.5363 0.5363 0.6115 0.5984 0.5529
0.5191 0.0805 0.4485 0.4000 0.3735 0.3544 0.1668 0.1692 0.1813 0.1884
0.1972 0.3203 0.3108 0.2987 0.2807 0.2692 0.2692 0.2310 0.2531 0.2483
0.2436 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.74322654
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399430.68452784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88723717
PAW double counting = 61945.17725391 -60324.33070080
entropy T*S EENTRO = 0.00153974
eigenvalues EBANDS = -2575.68057750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79210049 eV
energy without entropy = -417.79364022 energy(sigma->0) = -417.79261373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6690
total energy-change (2. order) :-0.6195126E-03 (-0.9721006E-06)
number of electron 674.0000015 magnetization -0.0052046
augmentation part 200.1827222 magnetization -0.0041175
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.037496 electrons x Angstroem
Tr[quadrupol] -14400.636161
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction 1.684781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71447E-03 rms(broyden)= 0.71390E-03
rms(prec ) = 0.89829E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3051
13.9238 10.8598 3.9284 2.5242 1.9946 1.9946 2.2544 1.9416 1.6891 1.2553
0.8359 0.8359 0.9086 0.9086 0.8572 0.6904 0.5394 0.5394 0.6108 0.5584
0.5093 0.4985 0.0754 0.4091 0.3946 0.3746 0.3545 0.1668 0.1697 0.1793
0.1876 0.1922 0.3190 0.3105 0.2961 0.2806 0.2309 0.2706 0.2644 0.2538
0.2425 0.2436 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.33692588
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399431.14520565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88792753
PAW double counting = 61945.17366917 -60324.32677010
entropy T*S EENTRO = 0.00154963
eigenvalues EBANDS = -2574.81526474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79272000 eV
energy without entropy = -417.79426962 energy(sigma->0) = -417.79323654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5037
total energy-change (2. order) :-0.2207529E-03 (-0.3709004E-06)
number of electron 674.0000015 magnetization -0.0076240
augmentation part 200.1826600 magnetization -0.0058665
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.036737 electrons x Angstroem
Tr[quadrupol] -14400.646106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction 1.541076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55780E-03 rms(broyden)= 0.55716E-03
rms(prec ) = 0.64006E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2991
13.9489 10.7922 4.1380 2.0305 2.0305 2.3803 2.3803 1.9159 1.9159 1.2836
0.8543 0.8543 0.9368 0.9368 0.8356 0.8356 0.5269 0.5269 0.5819 0.5819
0.5548 0.5189 0.0722 0.4078 0.3872 0.3872 0.3570 0.3470 0.1668 0.1698
0.1790 0.1873 0.1918 0.3123 0.3123 0.2940 0.2278 0.2798 0.2704 0.2644
0.2520 0.2420 0.2436 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.19322214
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399431.51612985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88863820
PAW double counting = 61945.18369736 -60324.33655018
entropy T*S EENTRO = 0.00155180
eigenvalues EBANDS = -2574.30181849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79294075 eV
energy without entropy = -417.79449255 energy(sigma->0) = -417.79345802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4178
total energy-change (2. order) :-0.1015547E-03 (-0.1616625E-06)
number of electron 674.0000015 magnetization -0.0026249
augmentation part 200.1825747 magnetization -0.0006488
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.035862 electrons x Angstroem
Tr[quadrupol] -14400.666822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction 1.611345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67784E-03 rms(broyden)= 0.67732E-03
rms(prec ) = 0.85195E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2397
10.4019 10.4019 4.3394 2.3641 2.3641 2.0603 1.9096 0.9548 0.9548 1.1421
1.0494 1.0494 0.7346 0.7346 0.6866 0.6866 0.6473 0.5645 0.5241 0.5241
0.0729 0.4850 0.3920 0.3920 0.1684 0.1667 0.1858 0.1959 0.3743 0.3565
0.3123 0.3068 0.2909 0.2896 0.2293 0.2420 0.2463 0.2516 0.2660 0.2682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.26349349
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399431.87383015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88936321
PAW double counting = 61945.22062726 -60324.37358388
entropy T*S EENTRO = 0.00154710
eigenvalues EBANDS = -2574.01510762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79304231 eV
energy without entropy = -417.79458940 energy(sigma->0) = -417.79355800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3953
total energy-change (2. order) :-0.7629923E-04 (-0.1296279E-06)
number of electron 674.0000015 magnetization 0.0019291
augmentation part 200.1825181 magnetization 0.0027391
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.035270 electrons x Angstroem
Tr[quadrupol] -14400.682260
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction 1.690017 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59377E-03 rms(broyden)= 0.59319E-03
rms(prec ) = 0.81675E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2317
10.4089 10.4089 4.4805 2.4012 2.4012 2.0493 1.9019 0.9851 0.9851 1.1314
1.1314 1.1540 0.7554 0.7554 0.7006 0.7006 0.6474 0.6391 0.0694 0.5170
0.5170 0.4893 0.3912 0.3912 0.3930 0.1684 0.1667 0.1858 0.1963 0.3595
0.3234 0.3113 0.3053 0.2299 0.2903 0.2846 0.2698 0.2648 0.2420 0.2456
0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.34216607
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399432.12571121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88987444
PAW double counting = 61945.22204901 -60324.37500057
entropy T*S EENTRO = 0.00154470
eigenvalues EBANDS = -2573.84248933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79311860 eV
energy without entropy = -417.79466331 energy(sigma->0) = -417.79363351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3740
total energy-change (2. order) :-0.5057939E-04 (-0.9089367E-07)
number of electron 674.0000015 magnetization -0.0022278
augmentation part 200.1824857 magnetization -0.0024592
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.034821 electrons x Angstroem
Tr[quadrupol] -14400.695683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction 1.772372 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43138E-03 rms(broyden)= 0.43059E-03
rms(prec ) = 0.60205E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2697
11.3687 11.3687 4.5019 2.4153 2.4153 2.0360 1.9670 1.2500 1.2500 0.9665
0.9665 1.1465 0.7634 0.7634 0.7736 0.6916 0.6916 0.6470 0.0688 0.5678
0.5163 0.5163 0.4499 0.3929 0.3929 0.1684 0.1667 0.3801 0.1858 0.1962
0.3578 0.2279 0.3114 0.3075 0.2421 0.2459 0.2514 0.2646 0.2695 0.2922
0.2885 0.2829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.42452260
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399432.32728670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89033451
PAW double counting = 61945.24402315 -60324.39702098
entropy T*S EENTRO = 0.00154564
eigenvalues EBANDS = -2573.72373569
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79316918 eV
energy without entropy = -417.79471482 energy(sigma->0) = -417.79368440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2902
total energy-change (2. order) :-0.5629264E-04 (-0.3381464E-07)
number of electron 674.0000015 magnetization -0.0020596
augmentation part 200.1825441 magnetization -0.0013567
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.034431 electrons x Angstroem
Tr[quadrupol] -14400.708884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction 1.855258 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20189E-03 rms(broyden)= 0.20018E-03
rms(prec ) = 0.25348E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2889
11.6021 11.6021 4.8472 2.7453 2.3577 1.9677 2.0412 1.6579 0.9707 0.9707
1.2306 1.0288 1.0288 0.7524 0.7524 0.6913 0.6913 0.6440 0.0692 0.5123
0.5123 0.5623 0.5333 0.4708 0.3918 0.3918 0.1684 0.1668 0.1859 0.1884
0.3647 0.3572 0.2219 0.3134 0.3074 0.2420 0.2454 0.2476 0.2902 0.2639
0.2692 0.2811 0.2811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.50740896
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399432.48506109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89037245
PAW double counting = 61945.18038571 -60324.33355512
entropy T*S EENTRO = 0.00154720
eigenvalues EBANDS = -2573.64877186
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79322548 eV
energy without entropy = -417.79477268 energy(sigma->0) = -417.79374121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3415
total energy-change (2. order) :-0.4824714E-04 (-0.6004113E-07)
number of electron 674.0000015 magnetization -0.0014574
augmentation part 200.1825554 magnetization -0.0008015
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.034122 electrons x Angstroem
Tr[quadrupol] -14400.724326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction 2.042188 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19437E-03 rms(broyden)= 0.19262E-03
rms(prec ) = 0.23374E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2865
11.7831 11.7831 4.8887 2.8985 2.3021 2.0526 1.9998 1.8418 1.2397 0.9726
0.9726 1.0400 1.0400 0.7487 0.7487 0.6953 0.6953 0.0703 0.6575 0.6189
0.5678 0.5198 0.5198 0.4682 0.3926 0.3926 0.1858 0.1882 0.1684 0.1668
0.3683 0.3580 0.2255 0.3118 0.3058 0.2941 0.2941 0.2409 0.2455 0.2480
0.2634 0.2693 0.2819 0.2819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.69433996
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399432.60670697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89055240
PAW double counting = 61945.16251503 -60324.31564874
entropy T*S EENTRO = 0.00154735
eigenvalues EBANDS = -2573.71432103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79327372 eV
energy without entropy = -417.79482107 energy(sigma->0) = -417.79378951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2720
total energy-change (2. order) :-0.1547899E-04 (-0.2241106E-07)
number of electron 674.0000015 magnetization 0.0011498
augmentation part 200.1825573 magnetization 0.0016492
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.034017 electrons x Angstroem
Tr[quadrupol] -14400.730869
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction 2.137455 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15707E-03 rms(broyden)= 0.15489E-03
rms(prec ) = 0.20620E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2009
10.6941 8.2936 3.8025 2.7531 2.3266 2.1053 2.0026 1.5978 1.2381 1.0662
0.9276 0.8261 0.6984 0.6984 0.7285 0.6113 0.6113 0.5594 0.4927 0.4927
0.0900 0.4624 0.4624 0.3697 0.3697 0.3457 0.1685 0.1661 0.1937 0.1895
0.3119 0.3032 0.2862 0.2777 0.2777 0.2335 0.2462 0.2462 0.2584 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.78960694
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399432.64449457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89061255
PAW double counting = 61945.16823650 -60324.32139724
entropy T*S EENTRO = 0.00154759
eigenvalues EBANDS = -2573.77184926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79328920 eV
energy without entropy = -417.79483679 energy(sigma->0) = -417.79380506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3071
total energy-change (2. order) :-0.7521419E-05 (-0.3571403E-07)
number of electron 674.0000015 magnetization 0.0011498
augmentation part 200.1825573 magnetization 0.0016492
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.034002 electrons x Angstroem
Tr[quadrupol] -14400.732858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction 2.136470 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.78862178
Ewald energy TEWEN = 349555.14381497
-Hartree energ DENC = -399432.70414233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89077564
PAW double counting = 61945.17823743 -60324.33135198
entropy T*S EENTRO = 0.00154750
eigenvalues EBANDS = -2573.71143304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79329672 eV
energy without entropy = -417.79484422 energy(sigma->0) = -417.79381256
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.9078 2 -73.9068 3 -73.9096 4 -73.9012 5 -73.9018
6 -73.8845 7 -73.9021 8 -73.9012 9 -73.8860 10 -73.9006
11 -73.9017 12 -73.9022 13 -73.8854 14 -73.8999 15 -73.9005
16 -73.8816 17 -74.4243 18 -74.4175 19 -74.4293 20 -74.4166
21 -74.4224 22 -74.4178 23 -74.4189 24 -74.3914 25 -74.4228
26 -74.4273 27 -74.4155 28 -74.3963 29 -74.4371 30 -74.4297
31 -74.3913 32 -74.4312 33 -74.4158 34 -74.4049 35 -74.4273
36 -74.4134 37 -74.4085 38 -74.4158 39 -74.4155 40 -74.4089
41 -74.4101 42 -74.4215 43 -74.4172 44 -74.4145 45 -74.4122
46 -74.4186 47 -74.4142 48 -74.4055 49 -73.9649 50 -73.8830
51 -74.2218 52 -73.8914 53 -73.8864 54 -73.9092 55 -73.8824
56 -73.9232 57 -73.8859 58 -73.8886 59 -73.9040 60 -73.9172
61 -73.9186 62 -73.8993 63 -73.9257 64 -73.9175 65 -41.1917
66 -40.9404 67 -39.8455 68 -40.6847 69 -77.7635 70 -77.1818
71 -76.1196 72 -76.2263 73 -94.4825
E-fermi : -0.2422 XC(G=0): -5.1728 alpha+bet : -5.3806
Fermi energy: -0.2422401852
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1617 1.00000
2 -22.3038 1.00000
3 -21.5045 1.00000
4 -20.6351 1.00000
5 -10.2753 1.00000
6 -9.9116 1.00000
7 -9.8570 1.00000
8 -9.5464 1.00000
9 -8.4946 1.00000
10 -8.0286 1.00000
11 -8.0227 1.00000
12 -8.0196 1.00000
13 -8.0179 1.00000
14 -8.0128 1.00000
15 -8.0118 1.00000
16 -7.4680 1.00000
17 -7.3544 1.00000
18 -7.3261 1.00000
19 -7.1070 1.00000
20 -7.0880 1.00000
21 -7.0838 1.00000
22 -7.0039 1.00000
23 -6.9469 1.00000
24 -6.9425 1.00000
25 -6.9414 1.00000
26 -6.9254 1.00000
27 -6.9227 1.00000
28 -6.9213 1.00000
29 -6.9195 1.00000
30 -6.9180 1.00000
31 -6.7589 1.00000
32 -6.4853 1.00000
33 -6.4800 1.00000
34 -6.4752 1.00000
35 -6.3220 1.00000
36 -6.2643 1.00000
37 -6.1907 1.00000
38 -6.1802 1.00000
39 -6.1791 1.00000
40 -6.1776 1.00000
41 -6.1762 1.00000
42 -6.1743 1.00000
43 -6.1730 1.00000
44 -6.1721 1.00000
45 -6.1712 1.00000
46 -6.1691 1.00000
47 -6.1680 1.00000
48 -6.1656 1.00000
49 -6.1636 1.00000
50 -6.1624 1.00000
51 -6.1591 1.00000
52 -6.0777 1.00000
53 -6.0729 1.00000
54 -6.0716 1.00000
55 -6.0360 1.00000
56 -6.0219 1.00000
57 -6.0136 1.00000
58 -6.0094 1.00000
59 -6.0078 1.00000
60 -6.0051 1.00000
61 -5.8878 1.00000
62 -5.8211 1.00000
63 -5.8172 1.00000
64 -5.8152 1.00000
65 -5.8108 1.00000
66 -5.8043 1.00000
67 -5.7394 1.00000
68 -5.6967 1.00000
69 -5.6912 1.00000
70 -5.6905 1.00000
71 -5.6866 1.00000
72 -5.6861 1.00000
73 -5.6552 1.00000
74 -5.3493 1.00000
75 -5.3411 1.00000
76 -5.3376 1.00000
77 -5.3360 1.00000
78 -5.3345 1.00000
79 -5.3325 1.00000
80 -5.2664 1.00000
81 -5.2428 1.00000
82 -5.2382 1.00000
83 -5.1925 1.00000
84 -5.1803 1.00000
85 -5.1780 1.00000
86 -5.1761 1.00000
87 -5.1743 1.00000
88 -5.1583 1.00000
89 -5.1424 1.00000
90 -5.1400 1.00000
91 -5.1386 1.00000
92 -5.1352 1.00000
93 -5.1298 1.00000
94 -5.1269 1.00000
95 -4.8835 1.00000
96 -4.7417 1.00000
97 -4.7290 1.00000
98 -4.7254 1.00000
99 -4.7185 1.00000
100 -4.7158 1.00000
101 -4.6996 1.00000
102 -4.6797 1.00000
103 -4.6792 1.00000
104 -4.6754 1.00000
105 -4.6718 1.00000
106 -4.6685 1.00000
107 -4.6666 1.00000
108 -4.6640 1.00000
109 -4.6604 1.00000
110 -4.6603 1.00000
111 -4.6561 1.00000
112 -4.6480 1.00000
113 -4.6093 1.00000
114 -4.5382 1.00000
115 -4.5348 1.00000
116 -4.5316 1.00000
117 -4.5278 1.00000
118 -4.5260 1.00000
119 -4.4686 1.00000
120 -4.2892 1.00000
121 -4.2545 1.00000
122 -4.2480 1.00000
123 -4.2465 1.00000
124 -4.2382 1.00000
125 -4.2358 1.00000
126 -4.2319 1.00000
127 -4.2297 1.00000
128 -4.2263 1.00000
129 -4.1773 1.00000
130 -4.1530 1.00000
131 -4.1477 1.00000
132 -4.1340 1.00000
133 -4.0993 1.00000
134 -4.0889 1.00000
135 -4.0823 1.00000
136 -4.0801 1.00000
137 -4.0756 1.00000
138 -4.0739 1.00000
139 -4.0451 1.00000
140 -3.9439 1.00000
141 -3.9360 1.00000
142 -3.9300 1.00000
143 -3.9284 1.00000
144 -3.9256 1.00000
145 -3.9191 1.00000
146 -3.9145 1.00000
147 -3.9138 1.00000
148 -3.9013 1.00000
149 -3.8075 1.00000
150 -3.8059 1.00000
151 -3.7056 1.00000
152 -3.7010 1.00000
153 -3.6981 1.00000
154 -3.6958 1.00000
155 -3.6914 1.00000
156 -3.6764 1.00000
157 -3.6206 1.00000
158 -3.6133 1.00000
159 -3.6097 1.00000
160 -3.4757 1.00000
161 -3.4523 1.00000
162 -3.4502 1.00000
163 -3.4484 1.00000
164 -3.4470 1.00000
165 -3.4389 1.00000
166 -3.4219 1.00000
167 -3.3783 1.00000
168 -3.3592 1.00000
169 -3.3493 1.00000
170 -3.3478 1.00000
171 -3.3394 1.00000
172 -3.3328 1.00000
173 -3.3279 1.00000
174 -3.3273 1.00000
175 -3.2816 1.00000
176 -3.2790 1.00000
177 -3.2656 1.00000
178 -3.2608 1.00000
179 -3.2575 1.00000
180 -3.2551 1.00000
181 -3.2519 1.00000
182 -3.2515 1.00000
183 -3.2491 1.00000
184 -3.2478 1.00000
185 -3.2466 1.00000
186 -3.2460 1.00000
187 -3.2430 1.00000
188 -3.2412 1.00000
189 -3.2398 1.00000
190 -3.2348 1.00000
191 -3.2332 1.00000
192 -3.2313 1.00000
193 -3.2287 1.00000
194 -3.2119 1.00000
195 -3.1198 1.00000
196 -3.1174 1.00000
197 -3.1099 1.00000
198 -3.1084 1.00000
199 -3.1047 1.00000
200 -3.1025 1.00000
201 -3.0607 1.00000
202 -3.0588 1.00000
203 -3.0480 1.00000
204 -3.0389 1.00000
205 -3.0350 1.00000
206 -3.0123 1.00000
207 -2.9960 1.00000
208 -2.9602 1.00000
209 -2.9578 1.00000
210 -2.9515 1.00000
211 -2.9301 1.00000
212 -2.9296 1.00000
213 -2.9261 1.00000
214 -2.9126 1.00000
215 -2.8999 1.00000
216 -2.8826 1.00000
217 -2.8435 1.00000
218 -2.5536 1.00000
219 -2.5487 1.00000
220 -2.5437 1.00000
221 -2.5430 1.00000
222 -2.5392 1.00000
223 -2.5324 1.00000
224 -2.4735 1.00000
225 -2.4727 1.00000
226 -2.4694 1.00000
227 -2.4684 1.00000
228 -2.4676 1.00000
229 -2.4650 1.00000
230 -2.4246 1.00000
231 -2.4215 1.00000
232 -2.4159 1.00000
233 -2.3689 1.00000
234 -2.3592 1.00000
235 -2.3341 1.00000
236 -2.2814 1.00000
237 -2.2763 1.00000
238 -2.2695 1.00000
239 -2.2674 1.00000
240 -2.2659 1.00000
241 -2.2516 1.00000
242 -2.2299 1.00000
243 -2.1845 1.00000
244 -2.1802 1.00000
245 -2.1776 1.00000
246 -2.1741 1.00000
247 -2.1097 1.00000
248 -2.0695 1.00000
249 -1.9050 1.00000
250 -1.8989 1.00000
251 -1.8947 1.00000
252 -1.8744 1.00000
253 -1.8732 1.00000
254 -1.8712 1.00000
255 -1.8390 1.00000
256 -1.8259 1.00000
257 -1.8202 1.00000
258 -1.8076 1.00000
259 -1.7959 1.00000
260 -1.7926 1.00000
261 -1.7907 1.00000
262 -1.7880 1.00000
263 -1.7671 1.00000
264 -1.7632 1.00000
265 -1.7605 1.00000
266 -1.7587 1.00000
267 -1.7555 1.00000
268 -1.7518 1.00000
269 -1.6034 1.00000
270 -1.5981 1.00000
271 -1.5967 1.00000
272 -1.5826 1.00000
273 -1.5690 1.00000
274 -1.5669 1.00000
275 -1.5362 1.00000
276 -1.5309 1.00000
277 -1.5212 1.00000
278 -1.5171 1.00000
279 -1.5113 1.00000
280 -1.4907 1.00000
281 -1.4714 1.00000
282 -1.4687 1.00000
283 -1.4622 1.00000
284 -1.4589 1.00000
285 -1.4538 1.00000
286 -1.4415 1.00000
287 -1.4334 1.00000
288 -1.3178 1.00000
289 -1.3166 1.00000
290 -1.3031 1.00000
291 -1.3002 1.00000
292 -1.2965 1.00000
293 -1.2944 1.00000
294 -1.2838 1.00000
295 -1.2056 1.00000
296 -1.2017 1.00000
297 -1.1901 1.00000
298 -1.0113 1.00000
299 -1.0059 1.00000
300 -0.9810 1.00000
301 -0.8129 1.00000
302 -0.8047 1.00000
303 -0.7835 1.00000
304 -0.7794 1.00000
305 -0.7767 1.00000
306 -0.7738 1.00000
307 -0.7248 1.00000
308 -0.7216 1.00000
309 -0.6969 1.00000
310 -0.5879 1.00000
311 -0.5823 1.00000
312 -0.5787 1.00000
313 -0.5717 1.00000
314 -0.5701 1.00000
315 -0.5043 1.00000
316 -0.4712 1.00000
317 -0.4611 1.00000
318 -0.4037 1.00002
319 -0.3815 1.00030
320 -0.3791 1.00038
321 -0.3718 1.00077
322 -0.2740 0.93539
323 -0.2644 0.83768
324 -0.2215 0.17979
325 -0.2182 0.14094
326 -0.2044 0.02205
327 -0.2022 0.00958
328 -0.2006 0.00213
329 -0.1995 -0.00285
330 -0.1982 -0.00811
331 -0.1953 -0.01748
332 -0.1928 -0.02389
333 -0.1920 -0.02572
334 -0.1892 -0.03030
335 -0.1697 -0.02975
336 -0.1508 -0.01338
337 -0.1483 -0.01157
338 -0.1458 -0.00997
339 -0.0003 -0.00000
340 0.0087 -0.00000
341 0.0171 -0.00000
342 0.0232 -0.00000
343 0.0277 -0.00000
344 0.0332 -0.00000
345 0.0359 -0.00000
346 0.0364 -0.00000
347 0.0510 -0.00000
348 0.0527 -0.00000
349 0.0567 -0.00000
350 0.0600 -0.00000
351 0.0619 -0.00000
352 0.0653 -0.00000
353 0.1957 -0.00000
354 0.3240 -0.00000
355 0.3286 -0.00000
356 0.3396 -0.00000
357 0.3630 -0.00000
358 0.3633 -0.00000
359 0.3661 -0.00000
360 0.4582 -0.00000
361 0.6978 -0.00000
362 0.7019 -0.00000
363 0.7520 -0.00000
364 1.6582 0.00000
365 1.8137 0.00000
366 1.8161 0.00000
367 1.8182 0.00000
368 1.8202 0.00000
369 1.8217 0.00000
370 1.8220 0.00000
371 2.0903 0.00000
372 2.0910 0.00000
373 2.1255 0.00000
374 2.1288 0.00000
375 2.1419 0.00000
376 2.1496 0.00000
377 2.1570 0.00000
378 2.1677 0.00000
379 2.3008 0.00000
380 2.3399 0.00000
381 2.3434 0.00000
382 2.3541 0.00000
383 2.3595 0.00000
384 2.3666 0.00000
385 2.3999 0.00000
386 2.4885 0.00000
387 2.4945 0.00000
388 2.5267 0.00000
389 2.8263 0.00000
390 2.8324 0.00000
391 2.8397 0.00000
392 3.4346 0.00000
393 3.4583 0.00000
394 3.4622 0.00000
395 3.4697 0.00000
396 3.4868 0.00000
397 3.5677 0.00000
398 4.1477 0.00000
399 4.2534 0.00000
400 4.3319 0.00000
401 4.4320 0.00000
402 4.4550 0.00000
403 4.5244 0.00000
404 4.7161 0.00000
405 5.1176 0.00000
406 5.2216 0.00000
407 5.2747 0.00000
408 5.2944 0.00000
409 5.3143 0.00000
410 5.3367 0.00000
411 5.3514 0.00000
412 5.4003 0.00000
413 5.4977 0.00000
414 5.5221 0.00000
415 5.6774 0.00000
416 5.7535 0.00000
417 5.8244 0.00000
418 5.8511 0.00000
419 5.8677 0.00000
420 5.9100 0.00000
421 5.9763 0.00000
422 6.0135 0.00000
423 6.1091 0.00000
424 6.2467 0.00000
425 6.3033 0.00000
426 6.3556 0.00000
427 6.3785 0.00000
428 6.4120 0.00000
429 6.4303 0.00000
430 6.5360 0.00000
431 6.6702 0.00000
432 6.7954 0.00000
433 6.8056 0.00000
434 6.8537 0.00000
435 6.8653 0.00000
436 6.9973 0.00000
437 7.0116 0.00000
438 7.0801 0.00000
439 7.1294 0.00000
440 7.1361 0.00000
441 7.1593 0.00000
442 7.1955 0.00000
443 7.2368 0.00000
444 7.2679 0.00000
445 7.3112 0.00000
446 7.3623 0.00000
447 7.4263 0.00000
448 7.4848 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.1616 1.00000
2 -22.3036 1.00000
3 -21.5043 1.00000
4 -20.6350 1.00000
5 -10.2751 1.00000
6 -9.9106 1.00000
7 -9.6149 1.00000
8 -9.5456 1.00000
9 -8.9348 1.00000
10 -8.3282 1.00000
11 -8.3227 1.00000
12 -8.2546 1.00000
13 -7.6290 1.00000
14 -7.4587 1.00000
15 -7.4336 1.00000
16 -7.4127 1.00000
17 -7.3044 1.00000
18 -7.1291 1.00000
19 -7.1120 1.00000
20 -7.1003 1.00000
21 -7.0911 1.00000
22 -7.0808 1.00000
23 -6.9346 1.00000
24 -6.9171 1.00000
25 -6.8634 1.00000
26 -6.8264 1.00000
27 -6.7593 1.00000
28 -6.7551 1.00000
29 -6.7134 1.00000
30 -6.6938 1.00000
31 -6.6879 1.00000
32 -6.5860 1.00000
33 -6.5775 1.00000
34 -6.5480 1.00000
35 -6.4781 1.00000
36 -6.4743 1.00000
37 -6.4592 1.00000
38 -6.3719 1.00000
39 -6.3579 1.00000
40 -6.3552 1.00000
41 -6.3346 1.00000
42 -6.3297 1.00000
43 -6.3155 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.64105
E6 (eV) : -19.8884
E8 (eV) : -17.7526
% E8 : 47.16
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65219 1353.65219 1353.65219
Ewald 385178.02881384430.43609************ -201.82853 291.16343 143.03243
Hartree395357.06786394769.83729************ -79.53403 203.47875 179.14624
E(xc) -2990.91801 -2991.61833 -3010.58921 -0.49304 0.31128 -0.22347
Local ************************798565.76710 255.02164 -487.94886 -331.26315
n-local 309.49502 308.77018 245.43718 -0.44953 0.48929 -0.87122
augment 3336.08517 3337.32260 3450.15513 1.27005 -0.84061 0.51781
Kinetic 9853.67737 9860.25309 10172.37418 25.74990 -6.49581 10.30350
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.61196 -39.54967 -26.56409 0.00008 -0.01924 -0.03394
-------------------------------------------------------------------------------------
Total -64.58887 -65.38218 2.54239 -0.26346 0.13824 0.60820
in kB -33.46072 -33.87170 1.31710 -0.13649 0.07161 0.31508
external pressure = -22.01 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449970 9.601537020 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410080 0.000000000 0.000000000 0.034420552
length of vectors
11.086899960 11.086899960 29.052410080 0.104149992 0.104149992 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.103E+01 0.333E-01 0.286E+04 -.995E+00 -.344E-01 -.286E+04 -.398E-01 0.186E-02 -.108E+01 -.558E-03 0.572E-03 0.920E-03
0.826E+00 0.952E-01 0.286E+04 -.827E+00 -.894E-01 -.286E+04 -.192E-02 -.364E-02 -.990E+00 -.735E-03 -.452E-03 0.106E-02
0.315E+00 -.103E+01 0.105E+04 -.316E+00 0.101E+01 -.105E+04 0.426E-02 0.125E-01 -.399E+00 0.523E-04 -.123E-02 0.397E-02
-.114E+01 -.156E+00 0.106E+04 0.116E+01 0.159E+00 -.106E+04 -.182E-01 -.711E-02 -.376E+00 0.893E-03 -.869E-03 0.447E-02
-.184E+01 -.146E+01 0.105E+04 0.184E+01 0.147E+01 -.105E+04 0.748E-02 -.108E-01 -.385E+00 0.534E-03 -.538E-03 0.433E-02
0.390E+01 -.107E+01 0.105E+04 -.390E+01 0.105E+01 -.105E+04 0.115E-02 0.805E-02 -.351E+00 -.390E-03 -.102E-02 0.384E-02
-.528E+00 0.221E+01 0.105E+04 0.498E+00 -.219E+01 -.105E+04 0.297E-01 -.197E-01 -.390E+00 -.241E-03 0.100E-02 0.365E-02
0.252E+01 0.379E+01 0.105E+04 -.252E+01 -.377E+01 -.105E+04 0.518E-02 -.262E-01 -.359E+00 -.380E-03 0.697E-03 0.363E-02
0.696E+00 0.140E+00 0.106E+04 -.680E+00 -.105E+00 -.105E+04 -.121E-01 -.364E-01 -.378E+00 0.676E-03 0.140E-02 0.362E-02
0.988E+00 0.101E+01 0.105E+04 -.899E+00 -.960E+00 -.105E+04 -.688E-01 -.479E-01 -.426E+00 0.778E-03 0.167E-02 0.389E-02
-.293E+01 -.332E+00 0.106E+04 0.292E+01 0.358E+00 -.106E+04 0.101E-01 -.297E-01 -.391E+00 0.252E-03 -.831E-03 0.452E-02
-.437E+00 -.363E+01 0.106E+04 0.440E+00 0.361E+01 -.106E+04 -.277E-02 0.152E-01 -.414E+00 -.421E-04 -.863E-03 0.383E-02
0.168E+00 -.160E+01 0.106E+04 -.193E+00 0.158E+01 -.106E+04 0.238E-01 0.683E-02 -.343E+00 -.760E-03 -.946E-03 0.390E-02
0.183E+01 -.266E+01 0.106E+04 -.184E+01 0.260E+01 -.106E+04 0.966E-02 0.477E-01 -.406E+00 -.544E-03 -.160E-02 0.351E-02
-.255E+01 0.166E+01 0.106E+04 0.254E+01 -.165E+01 -.106E+04 0.131E-01 -.115E-01 -.433E+00 0.262E-03 0.151E-02 0.398E-02
-.159E+00 0.169E+01 0.106E+04 0.154E+00 -.167E+01 -.106E+04 0.516E-02 -.232E-01 -.398E+00 -.937E-03 0.432E-03 0.337E-02
-.106E+01 0.335E+01 0.106E+04 0.987E+00 -.332E+01 -.106E+04 0.644E-01 -.296E-01 -.410E+00 -.668E-03 0.436E-03 0.384E-02
-.114E+00 -.889E+00 0.106E+04 0.130E+00 0.906E+00 -.106E+04 -.632E-02 -.176E-01 -.392E+00 0.503E-03 0.747E-03 0.346E-02
0.865E+00 0.129E+02 -.757E+03 -.108E+01 -.128E+02 0.757E+03 0.228E+00 -.110E+00 0.132E+00 -.646E-03 0.187E-03 0.349E-02
0.111E+02 -.133E+02 -.771E+03 -.111E+02 0.131E+02 0.771E+03 0.227E-02 0.166E+00 0.209E+00 -.659E-03 -.143E-02 0.366E-02
0.164E+02 0.856E+01 -.788E+03 -.162E+02 -.840E+01 0.788E+03 -.270E+00 -.163E+00 0.630E-01 -.172E-03 0.569E-03 0.335E-02
0.684E+01 -.556E+01 -.779E+03 -.683E+01 0.557E+01 0.779E+03 -.215E-01 -.722E-03 0.430E+00 -.142E-03 -.126E-02 0.356E-02
-.264E+01 0.144E+02 -.774E+03 0.270E+01 -.143E+02 0.773E+03 -.498E-01 -.292E-01 0.517E+00 -.884E-03 0.791E-03 0.345E-02
-.686E+00 -.158E+00 -.787E+03 0.708E+00 0.162E+00 0.786E+03 -.174E-01 0.331E-03 0.460E+00 -.399E-04 -.582E-03 0.404E-02
0.406E+01 0.123E+02 -.777E+03 -.406E+01 -.123E+02 0.777E+03 -.375E-02 -.223E-02 0.428E+00 -.300E-04 0.105E-02 0.363E-02
0.492E+01 -.550E+01 -.779E+03 -.487E+01 0.550E+01 0.779E+03 -.467E-01 0.463E-02 0.516E+00 -.584E-03 -.114E-02 0.390E-02
-.106E+02 -.720E+01 -.777E+03 0.106E+02 0.719E+01 0.776E+03 0.534E-02 0.541E-02 0.454E+00 0.752E-03 -.884E-03 0.374E-02
-.136E+02 0.882E+01 -.753E+03 0.136E+02 -.889E+01 0.753E+03 -.360E-03 0.696E-01 0.518E+00 0.275E-04 0.768E-03 0.328E-02
-.726E+01 -.130E+02 -.748E+03 0.725E+01 0.130E+02 0.748E+03 0.182E-01 -.145E-01 0.400E+00 0.520E-04 -.101E-02 0.375E-02
-.265E+01 0.386E+01 -.777E+03 0.268E+01 -.390E+01 0.776E+03 -.296E-01 0.358E-01 0.520E+00 0.783E-03 0.105E-02 0.337E-02
-.516E+01 -.801E+01 -.782E+03 0.515E+01 0.800E+01 0.781E+03 -.398E-04 0.145E-01 0.452E+00 0.507E-03 -.156E-03 0.418E-02
0.240E+01 0.213E+01 -.781E+03 -.245E+01 -.210E+01 0.781E+03 0.404E-01 -.350E-01 0.511E+00 0.753E-03 0.161E-02 0.407E-02
0.864E+00 -.137E+02 -.771E+03 -.929E+00 0.137E+02 0.770E+03 0.648E-01 -.185E-01 0.535E+00 0.114E-03 -.772E-03 0.422E-02
-.387E+01 0.429E+01 -.789E+03 0.386E+01 -.429E+01 0.788E+03 0.110E-01 0.637E-02 0.374E+00 0.163E-03 0.123E-02 0.406E-02
-.385E+02 0.212E+02 -.243E+04 0.391E+02 -.213E+02 0.242E+04 -.525E+00 0.678E-01 0.109E+01 -.528E-03 0.696E-04 0.122E-03
0.460E+01 0.792E+02 -.256E+04 -.442E+01 -.795E+02 0.256E+04 -.191E+00 0.337E+00 0.984E+00 -.718E-03 0.538E-03 0.310E-03
0.589E+02 0.201E+02 -.244E+04 -.590E+02 -.202E+02 0.244E+04 0.987E-01 0.135E+00 0.207E+01 -.451E-03 -.166E-03 -.900E-04
-.318E+02 0.534E+02 -.260E+04 0.318E+02 -.534E+02 0.260E+04 -.122E-02 0.128E-01 0.684E+00 -.858E-04 0.469E-03 0.494E-03
0.106E+02 -.835E+02 -.253E+04 -.104E+02 0.839E+02 0.253E+04 -.184E+00 -.389E+00 0.826E+00 -.285E-03 -.749E-03 0.548E-03
0.491E+01 -.212E+02 -.263E+04 -.493E+01 0.212E+02 0.263E+04 0.127E-01 0.110E-02 0.931E+00 0.166E-03 -.222E-03 0.111E-02
0.429E+02 -.483E+02 -.259E+04 -.430E+02 0.486E+02 0.259E+04 0.135E+00 -.243E+00 0.742E+00 -.374E-03 -.106E-02 0.429E-03
0.150E+01 0.117E+02 -.263E+04 -.150E+01 -.117E+02 0.263E+04 -.245E-02 0.239E-01 0.951E+00 -.573E-03 -.532E-03 0.766E-03
0.325E+02 0.415E+02 -.260E+04 -.327E+02 -.418E+02 0.260E+04 0.188E+00 0.354E+00 0.120E+01 0.525E-04 0.761E-03 0.317E-03
0.366E+02 0.679E+01 -.260E+04 -.369E+02 -.678E+01 0.260E+04 0.376E+00 -.125E-01 0.108E+01 0.361E-03 0.917E-04 -.218E-03
-.631E+01 0.166E+02 -.263E+04 0.630E+01 -.166E+02 0.263E+04 0.125E-01 0.166E-03 0.975E+00 0.759E-03 0.668E-03 0.538E-03
-.534E+02 0.101E+02 -.258E+04 0.535E+02 -.100E+02 0.258E+04 -.437E-01 -.142E-01 0.814E+00 0.643E-03 0.384E-03 -.233E-03
-.557E+01 0.287E+01 -.263E+04 0.556E+01 -.293E+01 0.263E+04 0.143E-02 0.627E-01 0.990E+00 0.104E-03 0.334E-05 0.696E-03
-.445E+02 -.570E+02 -.257E+04 0.445E+02 0.569E+02 0.257E+04 0.128E-01 0.523E-01 0.530E+00 0.447E-03 -.202E-03 0.355E-03
-.752E+00 -.313E+02 -.262E+04 0.785E+00 0.313E+02 0.262E+04 -.339E-01 0.284E-01 0.965E+00 0.307E-03 0.395E-03 0.919E-03
-.104E+02 -.209E+02 -.262E+04 0.104E+02 0.209E+02 0.262E+04 0.352E-01 0.153E-02 0.983E+00 0.216E-03 -.436E-03 0.211E-03
-.482E+02 0.895E+02 -.276E+03 0.523E+02 -.965E+02 0.275E+03 -.401E+01 0.706E+01 0.115E+01 -.210E-04 -.321E-04 -.128E-03
-.482E+02 -.664E+02 -.253E+03 0.521E+02 0.721E+02 0.249E+03 -.381E+01 -.569E+01 0.400E+01 -.184E-04 -.553E-05 -.169E-03
-.350E+02 0.796E+00 -.315E+03 0.416E+02 -.466E+00 0.317E+03 -.683E+01 -.359E+00 -.177E+01 -.905E-04 -.261E-04 -.185E-03
0.540E+02 -.783E+02 -.326E+03 -.577E+02 0.855E+02 0.327E+03 0.364E+01 -.725E+01 -.163E+01 -.414E-04 -.497E-04 -.156E-03
0.235E+01 0.267E+02 -.170E+04 -.337E+02 -.205E+02 0.172E+04 0.312E+02 -.625E+01 -.224E+02 -.204E-03 -.855E-04 -.947E-03
0.141E+03 0.629E+02 -.187E+04 -.158E+03 -.100E+03 0.186E+04 0.171E+02 0.373E+02 0.487E+01 -.348E-03 -.146E-03 -.131E-02
-.321E+03 0.277E+02 -.142E+04 0.370E+03 -.288E+02 0.141E+04 -.489E+02 0.114E+01 0.998E+01 0.243E-03 -.130E-03 0.556E-04
0.140E+03 -.245E+03 -.142E+04 -.163E+03 0.288E+03 0.143E+04 0.227E+02 -.421E+02 -.148E+02 -.151E-03 0.183E-03 0.164E-03
0.980E+02 0.188E+03 -.146E+04 -.102E+03 -.196E+03 0.146E+04 0.382E+01 0.713E+01 -.166E+01 -.190E-04 -.176E-03 0.391E-04
-----------------------------------------------------------------------------------------------
-.148E+02 0.891E+01 0.232E+02 0.298E-12 -.284E-12 -.209E-10 0.148E+02 -.891E+01 -.234E+02 -.626E-03 -.448E-03 0.136E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08416 6.40073 29.03866 -0.004445 0.004612 -0.049616
9.69886 8.80010 29.03842 -0.000935 -0.002415 -0.052934
8.31353 6.40077 29.03853 0.003611 0.005981 -0.049690
6.92700 8.80095 29.03569 -0.002179 0.003393 -0.069668
12.47007 3.99951 29.04023 0.001248 0.000590 -0.034215
11.08338 1.59917 29.03626 -0.001164 0.004131 -0.062398
9.69884 3.99944 29.03610 0.000229 -0.002425 -0.066126
2.76901 1.59956 29.03997 -0.001482 0.005270 -0.040360
15.24206 8.80216 29.03644 -0.001465 0.003504 -0.060738
13.85602 6.40111 29.03963 -0.002377 0.000120 -0.034212
12.47067 8.80087 29.03643 0.001280 0.003335 -0.061894
5.54137 6.40106 29.03919 -0.000683 0.002693 -0.038063
8.31428 1.59889 29.03620 0.001860 0.001631 -0.063694
6.92781 3.99966 29.03925 -0.000888 0.002105 -0.040899
5.54175 1.59891 29.03982 -0.002610 0.001259 -0.037391
4.15509 3.99983 29.03851 -0.004152 0.001653 -0.040249
12.47038 7.19824 2.27463 0.003725 -0.007017 -0.009858
11.08607 4.80015 2.27405 0.006721 -0.004875 -0.012506
9.69923 7.19950 2.27804 0.003104 -0.003586 0.006757
2.77296 4.79674 2.28403 0.005179 -0.005804 0.025115
11.08350 9.60000 2.27437 -0.001130 -0.002487 -0.011928
4.15408 2.40253 2.28280 -0.001596 -0.000900 0.020174
8.31466 9.60073 2.27328 0.004433 0.000278 -0.017408
1.39046 2.40257 2.27961 0.020480 0.007696 0.004994
8.31369 4.80056 2.27272 0.000473 -0.004700 -0.016517
6.92823 7.20014 2.27331 0.000674 -0.002331 -0.009043
5.53784 4.79756 2.27983 -0.001237 -0.005422 0.007543
4.15536 7.19483 2.27566 0.000476 -0.017348 -0.005154
9.70081 2.39768 2.27385 0.007884 0.000969 -0.012306
13.85754 9.60136 2.27366 -0.000640 -0.002524 -0.016027
6.92257 2.40096 2.27553 -0.013744 0.005028 -0.009438
11.08524 0.00031 2.27238 0.009734 0.000107 -0.022625
5.53144 3.19733 4.53990 0.008234 0.000435 0.057081
4.15786 5.58863 4.54583 0.004334 0.007990 0.066204
2.78299 3.20138 4.55681 -0.009827 -0.006914 0.060064
12.47107 5.59577 4.52918 -0.004503 0.001932 0.054263
6.93315 0.79607 4.52193 0.002239 0.001666 0.039672
11.08961 7.99578 4.52561 0.003665 0.003935 0.039592
4.15671 0.79054 4.52700 -0.001458 -0.004097 0.051699
13.86182 7.99676 4.52049 0.001296 0.002981 0.037459
9.70061 5.59168 4.52861 -0.003505 -0.005256 0.044170
8.31940 3.18833 4.51495 -0.001286 -0.001737 0.029193
6.93180 5.59941 4.52136 0.005238 0.003434 0.041396
11.08975 3.19220 4.52219 -0.002821 -0.001565 0.043973
8.31310 7.99569 4.52666 -0.005683 0.000705 0.041067
1.38380 0.79694 4.52124 -0.001253 -0.001527 0.040316
5.53966 7.99972 4.51770 0.000040 0.001676 0.035370
9.70169 0.79423 4.53140 0.002007 0.000994 0.032712
6.95416 3.98584 6.77886 -0.012501 -0.003883 -0.011919
5.55333 1.56622 6.81570 -0.001812 -0.000722 0.013068
4.15641 3.98145 6.88092 -0.015471 0.005786 -0.018162
8.32032 1.58489 6.83481 -0.000126 -0.005392 0.008821
5.55623 6.40742 6.81212 -0.009923 -0.002274 0.014637
15.24619 8.79142 6.82686 0.000426 0.002211 0.004455
13.84909 6.40422 6.82071 0.003283 -0.002366 0.009696
12.47606 8.78753 6.82444 -0.001991 0.002379 0.003617
2.76436 1.56712 6.81930 0.000919 0.004416 0.015022
12.45296 3.99019 6.82222 0.000474 -0.000489 0.010634
11.08631 1.58675 6.82754 -0.002828 -0.000177 0.008914
9.70527 3.98784 6.82953 0.009144 0.002705 0.006410
9.70251 8.78215 6.82574 -0.004316 -0.000706 0.003452
8.32040 6.38979 6.83904 0.002972 0.006326 0.013925
6.93075 8.78773 6.82326 -0.000191 -0.001762 0.002325
11.08436 6.39033 6.82814 -0.003376 -0.000867 0.002744
7.25611 3.38986 9.57802 0.059656 0.055306 -0.147375
7.25271 4.91762 9.21919 0.061001 -0.018772 -0.147369
5.18192 4.15212 9.37737 -0.162193 -0.028226 -0.149772
3.80230 4.93738 9.32020 -0.068074 0.015121 0.012749
6.76313 4.22515 9.72605 -0.193590 -0.048861 -0.458263
4.20830 4.06973 9.12430 -0.061851 -0.005524 0.050160
8.49728 4.48318 11.75845 0.569593 0.091144 0.167574
6.46098 5.72211 12.44935 -0.127057 0.333400 -0.118180
7.08250 4.48170 12.04622 -0.069270 -0.395942 0.868979
-----------------------------------------------------------------------------------
total drift: 0.000005 0.000241 0.002560
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4343482942 eV
energy without entropy= -455.4358957948 energy(sigma->0) = -455.43486413
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.215 7.202 7.793
2 0.376 0.215 7.202 7.793
3 0.376 0.215 7.202 7.793
4 0.375 0.214 7.203 7.793
5 0.375 0.214 7.203 7.792
6 0.375 0.214 7.205 7.794
7 0.375 0.214 7.203 7.793
8 0.375 0.214 7.203 7.793
9 0.375 0.214 7.205 7.794
10 0.375 0.214 7.203 7.792
11 0.375 0.214 7.203 7.793
12 0.375 0.214 7.203 7.792
13 0.375 0.214 7.205 7.794
14 0.375 0.214 7.203 7.793
15 0.375 0.214 7.203 7.792
16 0.376 0.214 7.203 7.793
17 0.366 0.275 7.198 7.838
18 0.366 0.274 7.198 7.839
19 0.366 0.275 7.197 7.838
20 0.366 0.274 7.198 7.837
21 0.366 0.274 7.198 7.838
22 0.366 0.274 7.198 7.838
23 0.366 0.275 7.198 7.839
24 0.365 0.273 7.202 7.840
25 0.366 0.275 7.198 7.839
26 0.366 0.275 7.198 7.839
27 0.366 0.274 7.198 7.838
28 0.365 0.274 7.201 7.840
29 0.366 0.275 7.196 7.837
30 0.366 0.274 7.196 7.837
31 0.365 0.274 7.202 7.840
32 0.366 0.275 7.196 7.837
33 0.366 0.275 7.197 7.839
34 0.366 0.274 7.197 7.837
35 0.366 0.275 7.194 7.835
36 0.366 0.274 7.198 7.838
37 0.366 0.273 7.199 7.838
38 0.365 0.273 7.198 7.837
39 0.366 0.274 7.198 7.838
40 0.366 0.274 7.199 7.839
41 0.365 0.272 7.199 7.836
42 0.367 0.275 7.198 7.840
43 0.366 0.274 7.199 7.840
44 0.366 0.274 7.198 7.838
45 0.365 0.273 7.199 7.837
46 0.366 0.274 7.198 7.838
47 0.366 0.274 7.199 7.839
48 0.366 0.274 7.199 7.839
49 0.378 0.224 7.215 7.817
50 0.375 0.214 7.210 7.799
51 0.355 0.239 7.168 7.761
52 0.376 0.216 7.204 7.796
53 0.376 0.215 7.213 7.803
54 0.376 0.215 7.201 7.792
55 0.376 0.215 7.211 7.801
56 0.376 0.216 7.200 7.793
57 0.374 0.212 7.209 7.795
58 0.375 0.213 7.208 7.797
59 0.376 0.215 7.202 7.792
60 0.376 0.217 7.202 7.795
61 0.376 0.216 7.201 7.793
62 0.377 0.217 7.204 7.798
63 0.376 0.216 7.200 7.793
64 0.376 0.216 7.200 7.793
65 1.154 0.615 0.349 2.118
66 1.141 0.623 0.344 2.108
67 1.132 0.722 0.334 2.188
68 1.169 0.624 0.350 2.142
69 0.147 0.644 0.000 0.791
70 0.147 0.639 0.000 0.786
71 0.154 0.626 0.000 0.780
72 0.155 0.624 0.000 0.779
73 0.522 0.697 0.115 1.334
--------------------------------------------------
tot 29.43 21.49 462.33 513.25
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 -0.000 -0.000
2 -0.000 -0.000 -0.000 -0.000
3 -0.000 -0.000 -0.000 -0.000
4 -0.000 -0.000 0.000 0.000
5 -0.000 -0.000 -0.000 -0.000
6 -0.000 -0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 -0.000 -0.000 -0.000 -0.000
9 -0.000 -0.000 -0.000 -0.000
10 -0.000 -0.000 -0.000 -0.000
11 -0.000 -0.000 -0.000 -0.000
12 -0.000 -0.000 0.000 0.000
13 -0.000 -0.000 -0.000 -0.000
14 -0.000 -0.000 -0.000 -0.000
15 -0.000 -0.000 -0.000 -0.000
16 -0.000 -0.000 0.000 0.000
17 -0.000 -0.000 0.000 0.000
18 -0.000 -0.000 0.000 0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 0.000 0.000
21 -0.000 -0.000 0.000 -0.000
22 -0.000 -0.000 0.000 0.000
23 -0.000 -0.000 0.000 0.000
24 -0.000 -0.000 -0.000 -0.000
25 -0.000 0.000 0.000 0.000
26 -0.000 0.000 0.000 0.000
27 -0.000 -0.000 0.000 0.000
28 -0.000 0.000 0.000 0.000
29 -0.000 -0.000 0.000 0.000
30 -0.000 -0.000 0.000 0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 -0.000 0.000 0.000
33 -0.000 -0.000 0.000 0.000
34 -0.000 0.000 0.000 0.000
35 -0.000 0.000 0.000 0.000
36 -0.000 -0.000 0.000 0.000
37 -0.000 -0.000 0.000 0.000
38 -0.000 -0.000 0.000 0.000
39 -0.000 -0.000 0.000 0.000
40 -0.000 -0.000 0.000 0.000
41 -0.000 -0.000 0.000 0.000
42 -0.000 -0.000 0.000 0.000
43 -0.000 -0.000 0.000 0.000
44 -0.000 -0.000 0.000 0.000
45 -0.000 -0.000 0.000 0.000
46 -0.000 -0.000 0.000 0.000
47 -0.000 -0.000 0.000 0.000
48 -0.000 -0.000 0.000 0.000
49 0.000 -0.000 0.000 0.000
50 0.000 0.000 0.000 0.000
51 -0.000 -0.000 -0.000 -0.000
52 0.000 -0.000 0.000 0.000
53 0.000 -0.000 0.000 0.000
54 0.000 0.000 0.000 0.000
55 0.000 0.000 0.000 0.000
56 0.000 0.000 0.000 0.000
57 0.000 0.000 0.000 0.000
58 0.000 -0.000 0.000 0.000
59 0.000 -0.000 0.000 0.000
60 0.000 -0.000 0.000 0.000
61 0.000 0.000 0.000 0.000
62 0.000 -0.000 0.000 0.000
63 0.000 0.000 0.000 0.000
64 0.000 0.000 0.000 0.000
65 -0.000 -0.000 -0.000 -0.000
66 -0.000 -0.000 -0.000 -0.000
67 -0.000 0.000 -0.000 -0.000
68 -0.000 -0.000 0.000 -0.000
69 -0.000 0.000 0.000 0.000
70 0.000 0.000 -0.000 0.000
71 0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
73 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot -0.00 -0.00 0.00 0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6088.321
User time (sec): 4882.595
System time (sec): 1205.726
Elapsed time (sec): 6092.679
Maximum memory used (kb): 221980.
Average memory used (kb): N/A
Minor page faults: 191049
Major page faults: 0
Voluntary context switches: 2796